(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C29H43N3O2 — CID 125339644

IUPAC(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)C12CCCCC2
InChIInChI=1S/C29H43N3O2/c1-21(2)20-32-28(34)24-13-5-4-12-23(24)26(29(32)15-7-3-8-16-29)27(33)30-19-22-11-10-18-31-17-9-6-14-25(22)31/h4-5,12-13,21-22,25-26H,3,6-11,14-20H2,1-2H3,(H,30,33)/t22-,25-,26-/m1/s1
InChIKeyQYOCZGINUVALFF-DNRSQYFGSA-N
MW465.68 g/mol
LogP4.97
Rot. Bonds5

About (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 125339644) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
PubChem CID125339644
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)C12CCCCC2
InChIInChI=1S/C29H43N3O2/c1-21(2)20-32-28(34)24-13-5-4-12-23(24)26(29(32)15-7-3-8-16-29)27(33)30-19-22-11-10-18-31-17-9-6-14-25(22)31/h4-5,12-13,21-22,25-26H,3,6-11,14-20H2,1-2H3,(H,30,33)/t22-,25-,26-/m1/s1
InChIKeyQYOCZGINUVALFF-DNRSQYFGSA-N
XLogP4.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859808
methyl (2R)-2-[[(4S)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984529
methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984524
methyl (2R)-2-[[2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 91636570
N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 75465740
N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 56761526
(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(4R)-2-(2-methylpropyl)-N-(6-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557960
(4S)-2-benzyl-N-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 29127249
(4R)-2-(2-methylpropyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95390569
(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557161

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 125339644) is (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@H]23)C12CCCCC2.
What is the InChIKey of (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
The InChIKey is QYOCZGINUVALFF-DNRSQYFGSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-21(2)20-32-28(34)24-13-5-4-12-23(24)26(29(32)15-7-3-8-16-29)27(33)30-19-22-11-10-18-31-17-9-6-14-25(22)31/h4-5,12-13,21-22,25-26H,3,6-11,14-20H2,1-2H3,(H,30,33)/t22-,25-,26-/m1/s1.
What are the key properties of (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?
(4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 465.68 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 125339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).