(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide

C20H25N5O3 — CID 126426435

IUPAC(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
SMILESCc1cccc(-n2cc(CNC(=O)N3CCC[C@]4(CC3)CNC(=O)O4)cn2)c1
InChIInChI=1S/C20H25N5O3/c1-15-4-2-5-17(10-15)25-13-16(12-23-25)11-21-18(26)24-8-3-6-20(7-9-24)14-22-19(27)28-20/h2,4-5,10,12-13H,3,6-9,11,14H2,1H3,(H,21,26)(H,22,27)/t20-/m0/s1
InChIKeyHHJMXBNDTFHCML-FQEVSTJZSA-N
MW383.45 g/mol
LogP2.35
Rot. Bonds3

About (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide

(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide (PubChem CID 126426435) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
PubChem CID126426435
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
SMILESCc1cccc(-n2cc(CNC(=O)N3CCC[C@]4(CC3)CNC(=O)O4)cn2)c1
InChIInChI=1S/C20H25N5O3/c1-15-4-2-5-17(10-15)25-13-16(12-23-25)11-21-18(26)24-8-3-6-20(7-9-24)14-22-19(27)28-20/h2,4-5,10,12-13H,3,6-9,11,14H2,1H3,(H,21,26)(H,22,27)/t20-/m0/s1
InChIKeyHHJMXBNDTFHCML-FQEVSTJZSA-N
XLogP2.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-oxo-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 126444714
(2R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-2-methyl-1,4-oxazepane-4-carboxamide
CID 126446890
N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 122571121
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 119066807
9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56911018
2-oxo-N-[3-(tetrazol-1-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 118790013
(5R)-9-(2-pyridin-3-ylacetyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95714313
(2R)-2-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 95280201
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
CID 83887006
(5R)-2-oxo-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 126427632

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The IUPAC name of (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide (CID 126426435) is (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide.
What is the SMILES notation for (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The canonical SMILES for (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide is Cc1cccc(-n2cc(CNC(=O)N3CCC[C@]4(CC3)CNC(=O)O4)cn2)c1.
What is the InChIKey of (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
The InChIKey is HHJMXBNDTFHCML-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-15-4-2-5-17(10-15)25-13-16(12-23-25)11-21-18(26)24-8-3-6-20(7-9-24)14-22-19(27)28-20/h2,4-5,10,12-13H,3,6-9,11,14H2,1H3,(H,21,26)(H,22,27)/t20-/m0/s1.
What are the key properties of (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide?
(5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide is sourced from PubChem (CID 126426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).