(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

C25H30N4O4 — CID 42275679

IUPAC(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2c(C)nc(N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)nc2c1
InChIInChI=1S/C25H30N4O4/c1-16-20-11-10-19(31-2)13-21(20)28-25(27-16)29-12-6-8-18(15-29)24(30)26-14-17-7-5-9-22(32-3)23(17)33-4/h5,7,9-11,13,18H,6,8,12,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeyUIMDHSQEEJWVRR-SFHVURJKSA-N
MW450.54 g/mol
LogP3.50
Rot. Bonds7

About (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 42275679) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
PubChem CID42275679
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc2c(C)nc(N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)nc2c1
InChIInChI=1S/C25H30N4O4/c1-16-20-11-10-19(31-2)13-21(20)28-25(27-16)29-12-6-8-18(15-29)24(30)26-14-17-7-5-9-22(32-3)23(17)33-4/h5,7,9-11,13,18H,6,8,12,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeyUIMDHSQEEJWVRR-SFHVURJKSA-N
XLogP3.50
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 45172556
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-[(2,4-dimethoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
CID 118754590
N-[(2,3-dimethoxyphenyl)methyl]-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxamide
CID 22522901
1-[(3S)-1-[(3S)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-3-yl]propan-1-one
CID 42164315
(3S)-1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-thiophen-2-ylpropyl]piperidine-3-carboxamide
CID 42190788
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanone
CID 45185896
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 45177308
(3S)-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 42169579
N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995
(3R)-N-(2-methoxyethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 26278572
N-[(2,3-dimethoxyphenyl)methyl]-1-[ethyl-(4-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
CID 22552953

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide (CID 42275679) is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide is COc1ccc2c(C)nc(N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)nc2c1.
What is the InChIKey of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is UIMDHSQEEJWVRR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-16-20-11-10-19(31-2)13-21(20)28-25(27-16)29-12-6-8-18(15-29)24(30)26-14-17-7-5-9-22(32-3)23(17)33-4/h5,7,9-11,13,18H,6,8,12,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1.
What are the key properties of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 42275679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).