4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide

C115H141N27O7S — CID 158472369

IUPAC4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide
SMILESCN1CCN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CC1=O.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(CCO)CC4)ccc23)CC1.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCSCC4)ccc23)CC1.O=C1CN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CCN1
InChIInChI=1S/C30H39N7O2.C29H35N7O2.C28H33N7O2.C28H34N6OS/c38-20-19-34-15-17-36(18-16-34)26-7-8-27-28(21-26)31-22-32-29(27)23-9-13-37(14-10-23)30(39)33-24-3-5-25(6-4-24)35-11-1-2-12-35;1-33-16-17-36(19-27(33)37)24-8-9-25-26(18-24)30-20-31-28(25)21-10-14-35(15-11-21)29(38)32-22-4-6-23(7-5-22)34-12-2-3-13-34;36-26-18-35(16-11-29-26)23-7-8-24-25(17-23)30-19-31-27(24)20-9-14-34(15-10-20)28(37)32-21-3-5-22(6-4-21)33-12-1-2-13-33;35-28(31-22-3-5-23(6-4-22)32-11-1-2-12-32)34-13-9-21(10-14-34)27-25-8-7-24(19-26(25)29-20-30-27)33-15-17-36-18-16-33/h3-8,21-23,38H,1-2,9-20H2,(H,33,39);4-9,18,20-21H,2-3,10-17,19H2,1H3,(H,32,38);3-8,17,19-20H,1-2,9-16,18H2,(H,29,36)(H,32,37);3-8,19-21H,1-2,9-18H2,(H,31,35)
InChIKeyHGMVNWZXWFDIOC-UHFFFAOYSA-N
MW2045.64 g/mol
LogP16.45
Rot. Bonds18

About 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide

4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide (PubChem CID 158472369) has the molecular formula C115H141N27O7S and a molecular weight of 2045.64 g/mol. Its IUPAC name is 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide
PubChem CID158472369
Molecular FormulaC115H141N27O7S
Molecular Weight2045.64 g/mol
Exact Mass2044.12
IUPAC Name4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide
SMILESCN1CCN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CC1=O.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(CCO)CC4)ccc23)CC1.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCSCC4)ccc23)CC1.O=C1CN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CCN1
InChIInChI=1S/C30H39N7O2.C29H35N7O2.C28H33N7O2.C28H34N6OS/c38-20-19-34-15-17-36(18-16-34)26-7-8-27-28(21-26)31-22-32-29(27)23-9-13-37(14-10-23)30(39)33-24-3-5-25(6-4-24)35-11-1-2-12-35;1-33-16-17-36(19-27(33)37)24-8-9-25-26(18-24)30-20-31-28(25)21-10-14-35(15-11-21)29(38)32-22-4-6-23(7-5-22)34-12-2-3-13-34;36-26-18-35(16-11-29-26)23-7-8-24-25(17-23)30-19-31-27(24)20-9-14-34(15-10-20)28(37)32-21-3-5-22(6-4-21)33-12-1-2-13-33;35-28(31-22-3-5-23(6-4-22)32-11-1-2-12-32)34-13-9-21(10-14-34)27-25-8-7-24(19-26(25)29-20-30-27)33-15-17-36-18-16-33/h3-8,21-23,38H,1-2,9-20H2,(H,33,39);4-9,18,20-21H,2-3,10-17,19H2,1H3,(H,32,38);3-8,17,19-20H,1-2,9-16,18H2,(H,29,36)(H,32,37);3-8,19-21H,1-2,9-18H2,(H,31,35)
InChIKeyHGMVNWZXWFDIOC-UHFFFAOYSA-N
XLogP16.45
TPSA331.28 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.64
LogP ≤ 516.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide (CID 158472369) is 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide is CN1CCN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CC1=O.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCN(CCO)CC4)ccc23)CC1.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(N4CCSCC4)ccc23)CC1.O=C1CN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCCC6)cc5)CC4)ncnc3c2)CCN1.
What is the InChIKey of 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide?
The InChIKey is HGMVNWZXWFDIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2.C29H35N7O2.C28H33N7O2.C28H34N6OS/c38-20-19-34-15-17-36(18-16-34)26-7-8-27-28(21-26)31-22-32-29(27)23-9-13-37(14-10-23)30(39)33-24-3-5-25(6-4-24)35-11-1-2-12-35;1-33-16-17-36(19-27(33)37)24-8-9-25-26(18-24)30-20-31-28(25)21-10-14-35(15-11-21)29(38)32-22-4-6-23(7-5-22)34-12-2-3-13-34;36-26-18-35(16-11-29-26)23-7-8-24-25(17-23)30-19-31-27(24)20-9-14-34(15-10-20)28(37)32-21-3-5-22(6-4-21)33-12-1-2-13-33;35-28(31-22-3-5-23(6-4-22)32-11-1-2-12-32)34-13-9-21(10-14-34)27-25-8-7-24(19-26(25)29-20-30-27)33-15-17-36-18-16-33/h3-8,21-23,38H,1-2,9-20H2,(H,33,39);4-9,18,20-21H,2-3,10-17,19H2,1H3,(H,32,38);3-8,17,19-20H,1-2,9-16,18H2,(H,29,36)(H,32,37);3-8,19-21H,1-2,9-18H2,(H,31,35).
What are the key properties of 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide?
4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide has a molecular weight of 2045.64 g/mol, XLogP of 16.45, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 158472369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).