[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C29H37N3O3 — CID 46068533

IUPAC[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(c3nc(C)ccc3C(=O)N3CCC4CCCCC4C3)CC2)c1
InChIInChI=1S/C29H37N3O3/c1-20-10-11-26(29(34)32-17-12-21-6-3-4-7-24(21)19-32)27(30-20)22-13-15-31(16-14-22)28(33)23-8-5-9-25(18-23)35-2/h5,8-11,18,21-22,24H,3-4,6-7,12-17,19H2,1-2H3
InChIKeyZRXQLXLATBHDBZ-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.07
Rot. Bonds4

About [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 46068533) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID46068533
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(c3nc(C)ccc3C(=O)N3CCC4CCCCC4C3)CC2)c1
InChIInChI=1S/C29H37N3O3/c1-20-10-11-26(29(34)32-17-12-21-6-3-4-7-24(21)19-32)27(30-20)22-13-15-31(16-14-22)28(33)23-8-5-9-25(18-23)35-2/h5,8-11,18,21-22,24H,3-4,6-7,12-17,19H2,1-2H3
InChIKeyZRXQLXLATBHDBZ-UHFFFAOYSA-N
XLogP5.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42867342
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 42868099
4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
CID 42867446
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023
(3-fluorophenyl)-[4-[6-methyl-3-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852061
1-[4-[2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867222
[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]-(2-cyclopropyl-6-methyl-3-pyridinyl)methanone
CID 164629456
N-(3-methoxyphenyl)-6-methyl-2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 46068395
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998327
[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46068578
2-[1-(3-chlorobenzoyl)piperidin-4-yl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 42868016
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 46068533) is [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(c3nc(C)ccc3C(=O)N3CCC4CCCCC4C3)CC2)c1.
What is the InChIKey of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is ZRXQLXLATBHDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-20-10-11-26(29(34)32-17-12-21-6-3-4-7-24(21)19-32)27(30-20)22-13-15-31(16-14-22)28(33)23-8-5-9-25(18-23)35-2/h5,8-11,18,21-22,24H,3-4,6-7,12-17,19H2,1-2H3.
What are the key properties of [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 475.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 46068533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).