(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C33H35N3O4 — CID 1022560

IUPAC(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIInChI=1S/C33H35N3O4/c1-20-13-14-34-28(15-20)36-32(38)29-21(2)35-24-17-33(3,4)18-25(37)31(24)30(29)23-11-12-26(27(16-23)39-5)40-19-22-9-7-6-8-10-22/h6-16,30,35H,17-19H2,1-5H3,(H,34,36,38)/t30-/m1/s1
InChIKeyATYGMMWVHMLBQD-SSEXGKCCSA-N
MW537.66 g/mol
LogP6.22
Rot. Bonds7

About (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1022560) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1022560
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIInChI=1S/C33H35N3O4/c1-20-13-14-34-28(15-20)36-32(38)29-21(2)35-24-17-33(3,4)18-25(37)31(24)30(29)23-11-12-26(27(16-23)39-5)40-19-22-9-7-6-8-10-22/h6-16,30,35H,17-19H2,1-5H3,(H,34,36,38)/t30-/m1/s1
InChIKeyATYGMMWVHMLBQD-SSEXGKCCSA-N
XLogP6.22
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3754836
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 5060624
4-(3-cyanophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 11654794
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848339
ethyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1012653
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23973019
4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4252668
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3302825
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1022560) is (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1.
What is the InChIKey of (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is ATYGMMWVHMLBQD-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-20-13-14-34-28(15-20)36-32(38)29-21(2)35-24-17-33(3,4)18-25(37)31(24)30(29)23-11-12-26(27(16-23)39-5)40-19-22-9-7-6-8-10-22/h6-16,30,35H,17-19H2,1-5H3,(H,34,36,38)/t30-/m1/s1.
What are the key properties of (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1022560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).