N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

C26H39N3O3 — CID 124990915

IUPACN-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCOC2(CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC2)C1
InChIInChI=1S/C26H39N3O3/c1-21(30)28(3)23-9-18-32-26(20-23)12-16-29(17-13-26)24(31)25(10-14-27(2)15-11-25)19-22-7-5-4-6-8-22/h4-8,23H,9-20H2,1-3H3/t23-/m0/s1
InChIKeyPFFKRZUOMPFKPK-QHCPKHFHSA-N
MW441.62 g/mol
LogP2.96
Rot. Bonds4

About N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide

N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (PubChem CID 124990915) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
PubChem CID124990915
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCOC2(CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC2)C1
InChIInChI=1S/C26H39N3O3/c1-21(30)28(3)23-9-18-32-26(20-23)12-16-29(17-13-26)24(31)25(10-14-27(2)15-11-25)19-22-7-5-4-6-8-22/h4-8,23H,9-20H2,1-3H3/t23-/m0/s1
InChIKeyPFFKRZUOMPFKPK-QHCPKHFHSA-N
XLogP2.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-4-[acetyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]acetic acid
CID 124976892
4-(dimethylamino)-N-phenyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919087
N-ethyl-N-[(4R)-9-(2-phenylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 125026764
N-methyl-N-(9-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetamide
CID 110131080
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 164638881
(4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 22741766
[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 97487855
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
[4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-2-yl)methanone
CID 91919125
(1-benzylcyclopropyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563003
(4,4-difluoropiperidin-1-yl)-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 110090792
(4-benzyl-1-methylpiperidin-4-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 155986485

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The IUPAC name of N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide (CID 124990915) is N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCOC2(CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC2)C1.
What is the InChIKey of N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
The InChIKey is PFFKRZUOMPFKPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-21(30)28(3)23-9-18-32-26(20-23)12-16-29(17-13-26)24(31)25(10-14-27(2)15-11-25)19-22-7-5-4-6-8-22/h4-8,23H,9-20H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide?
N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide has a molecular weight of 441.62 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-9-(4-benzyl-1-methylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide is sourced from PubChem (CID 124990915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).