N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide

C34H40N6O6 — CID 44532831

IUPACN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5)c(OCCO)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C34H40N6O6/c1-39(2)33(43)23-7-5-22(6-8-23)25-10-9-24(17-28(25)46-16-15-41)32(42)36-20-21-11-13-40(14-12-21)34-37-27-19-30(45-4)29(44-3)18-26(27)31(35)38-34/h5-10,17-19,21,41H,11-16,20H2,1-4H3,(H,36,42)(H2,35,37,38)
InChIKeyGEOMEHJMBMMCCC-UHFFFAOYSA-N
MW628.73 g/mol
LogP3.62
Rot. Bonds11

About N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide (PubChem CID 44532831) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide
PubChem CID44532831
Molecular FormulaC34H40N6O6
Molecular Weight628.73 g/mol
Exact Mass628.30
IUPAC NameN-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide
SMILESCOc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5)c(OCCO)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C34H40N6O6/c1-39(2)33(43)23-7-5-22(6-8-23)25-10-9-24(17-28(25)46-16-15-41)32(42)36-20-21-11-13-40(14-12-21)34-37-27-19-30(45-4)29(44-3)18-26(27)31(35)38-34/h5-10,17-19,21,41H,11-16,20H2,1-4H3,(H,36,42)(H2,35,37,38)
InChIKeyGEOMEHJMBMMCCC-UHFFFAOYSA-N
XLogP3.62
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide?
The IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide (CID 44532831) is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide?
The canonical SMILES for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide is COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5)c(OCCO)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide?
The InChIKey is GEOMEHJMBMMCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-39(2)33(43)23-7-5-22(6-8-23)25-10-9-24(17-28(25)46-16-15-41)32(42)36-20-21-11-13-40(14-12-21)34-37-27-19-30(45-4)29(44-3)18-26(27)31(35)38-34/h5-10,17-19,21,41H,11-16,20H2,1-4H3,(H,36,42)(H2,35,37,38).
What are the key properties of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide?
N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide has a molecular weight of 628.73 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-[4-(dimethylcarbamoyl)phenyl]-3-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 44532831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).