1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

C25H36N4O2 — CID 99762106

IUPAC1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)C[C@@H](N(C)Cc2ccccc2)CCO3)n1
InChIInChI=1S/C25H36N4O2/c1-20-17-21(2)29(26-20)13-9-24(30)28-14-11-25(12-15-28)18-23(10-16-31-25)27(3)19-22-7-5-4-6-8-22/h4-8,17,23H,9-16,18-19H2,1-3H3/t23-/m0/s1
InChIKeyNGOHWVQOIMJQNT-QHCPKHFHSA-N
MW424.59 g/mol
LogP3.56
Rot. Bonds6

About 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 99762106) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID99762106
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)C[C@@H](N(C)Cc2ccccc2)CCO3)n1
InChIInChI=1S/C25H36N4O2/c1-20-17-21(2)29(26-20)13-9-24(30)28-14-11-25(12-15-28)18-23(10-16-31-25)27(3)19-22-7-5-4-6-8-22/h4-8,17,23H,9-16,18-19H2,1-3H3/t23-/m0/s1
InChIKeyNGOHWVQOIMJQNT-QHCPKHFHSA-N
XLogP3.56
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24790601
{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}(1-ethyl-1H-pyrazol-5-yl)methanone
CID 91919141
N-Cyclopropyl-9-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919143
4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-(2-phenylethyl)morpholine
CID 45239749
N-Benzyl-2-(9-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-1-oxa-9-azaspiro[5.5]undecan-4-YL)acetamide
CID 124072612
N-Benzyl-N-cyclopropyl-9-(1-ethyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919122
N-cyclopropyl-N-{9-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undec-4-yl}benzamide
CID 91909270
N-Benzyl-N-methyl-N-{9-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1-oxa-9-azaspiro[5.5]undec-4-YL}amine
CID 91919096
1-{4-[Benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-YL}-3-(3,5-dimethyl-1H-pyrazol-1-YL)propan-1-one
CID 91919107
1-[4-(diethylamino)-1-oxa-9-azaspiro[5.5]undec-9-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-propanone
CID 91919113
{4-[benzyl(cyclopropyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}(1-ethyl-1H-pyrazol-3-yl)methanone
CID 91919123
N-Benzyl-N-cyclopropyl-9-(1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919124

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 99762106) is 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCC3(CC2)C[C@@H](N(C)Cc2ccccc2)CCO3)n1.
What is the InChIKey of 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is NGOHWVQOIMJQNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-20-17-21(2)29(26-20)13-9-24(30)28-14-11-25(12-15-28)18-23(10-16-31-25)27(3)19-22-7-5-4-6-8-22/h4-8,17,23H,9-16,18-19H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one?
1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 424.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 99762106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).