4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide

C47H55ClN8O5 — CID 166488402

IUPAC4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1
InChIInChI=1S/C47H55ClN8O5/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57)
InChIKeyNMOBJOBXYKDMHX-UHFFFAOYSA-N
MW847.46 g/mol
LogP4.65
Rot. Bonds13

About 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide

4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide (PubChem CID 166488402) has the molecular formula C47H55ClN8O5 and a molecular weight of 847.46 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
PubChem CID166488402
Molecular FormulaC47H55ClN8O5
Molecular Weight847.46 g/mol
Exact Mass846.40
IUPAC Name4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1
InChIInChI=1S/C47H55ClN8O5/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57)
InChIKeyNMOBJOBXYKDMHX-UHFFFAOYSA-N
XLogP4.65
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide (CID 166488402) is 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide is O=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1.
What is the InChIKey of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The InChIKey is NMOBJOBXYKDMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN8O5/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57).
What are the key properties of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide has a molecular weight of 847.46 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 166488402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).