N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide

C29H37N3O3 — CID 24823276

IUPACN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cnc2c1
InChIInChI=1S/C29H37N3O3/c1-19(2)27(31-28(34)22-13-21-9-10-25(35-5)15-26(21)30-16-22)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)14-23/h6-10,13-16,19-20,27,33H,11-12,17-18H2,1-5H3,(H,31,34)/t20-,27+,29+/m0/s1
InChIKeyJKFGUTPGMOEOFH-FCIAUAKVSA-N
MW475.63 g/mol
LogP5.00
Rot. Bonds7

About N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide

N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide (PubChem CID 24823276) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide
PubChem CID24823276
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cnc2c1
InChIInChI=1S/C29H37N3O3/c1-19(2)27(31-28(34)22-13-21-9-10-25(35-5)15-26(21)30-16-22)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)14-23/h6-10,13-16,19-20,27,33H,11-12,17-18H2,1-5H3,(H,31,34)/t20-,27+,29+/m0/s1
InChIKeyJKFGUTPGMOEOFH-FCIAUAKVSA-N
XLogP5.00
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide (CID 24823276) is N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide is COc1ccc2cc(C(=O)N[C@H](CN3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cnc2c1.
What is the InChIKey of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide?
The InChIKey is JKFGUTPGMOEOFH-FCIAUAKVSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-19(2)27(31-28(34)22-13-21-9-10-25(35-5)15-26(21)30-16-22)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)14-23/h6-10,13-16,19-20,27,33H,11-12,17-18H2,1-5H3,(H,31,34)/t20-,27+,29+/m0/s1.
What are the key properties of N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide?
N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 24823276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).