N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C34H38FN5O4 — CID 59327421

IUPACN-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)CC3)nc(N3CCOCC3)c2cc1OC
InChIInChI=1S/C34H38FN5O4/c1-42-29-20-27-28(21-30(29)43-2)37-33(38-31(27)39-16-18-44-19-17-39)40-14-12-34(13-15-40,22-24-8-10-26(35)11-9-24)32(41)36-23-25-6-4-3-5-7-25/h3-11,20-21H,12-19,22-23H2,1-2H3,(H,36,41)
InChIKeyRNAVLVDKGQSMGC-UHFFFAOYSA-N
MW599.71 g/mol
LogP4.77
Rot. Bonds9

About N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 59327421) has the molecular formula C34H38FN5O4 and a molecular weight of 599.71 g/mol. Its IUPAC name is N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID59327421
Molecular FormulaC34H38FN5O4
Molecular Weight599.71 g/mol
Exact Mass599.29
IUPAC NameN-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)CC3)nc(N3CCOCC3)c2cc1OC
InChIInChI=1S/C34H38FN5O4/c1-42-29-20-27-28(21-30(29)43-2)37-33(38-31(27)39-16-18-44-19-17-39)40-14-12-34(13-15-40,22-24-8-10-26(35)11-9-24)32(41)36-23-25-6-4-3-5-7-25/h3-11,20-21H,12-19,22-23H2,1-2H3,(H,36,41)
InChIKeyRNAVLVDKGQSMGC-UHFFFAOYSA-N
XLogP4.77
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
CID 160650056
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 160711366
4-(6,7-dimethoxy-2-morpholin-4-ylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707461
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
4-[6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]morpholine
CID 139592902
6,7-dimethoxy-2-morpholin-4-yl-N-phenylquinazolin-4-amine
CID 71738609
2,4-bis(4,4-difluoropiperidin-1-yl)-6,7-dimethoxyquinazoline
CID 147825530
2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 171988162
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
CID 143992927
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 164625166

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 59327421) is N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is COc1cc2nc(N3CCC(Cc4ccc(F)cc4)(C(=O)NCc4ccccc4)CC3)nc(N3CCOCC3)c2cc1OC.
What is the InChIKey of N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is RNAVLVDKGQSMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O4/c1-42-29-20-27-28(21-30(29)43-2)37-33(38-31(27)39-16-18-44-19-17-39)40-14-12-34(13-15-40,22-24-8-10-26(35)11-9-24)32(41)36-23-25-6-4-3-5-7-25/h3-11,20-21H,12-19,22-23H2,1-2H3,(H,36,41).
What are the key properties of N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 59327421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).