(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one

C20H26N4O2 — CID 97372066

IUPAC(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC[C@]3(CCN(c4cnn(C)c4)C3=O)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)24-11-9-20(19(24)25)8-3-10-23(15-20)13-16-4-6-18(26-2)7-5-16/h4-7,12,14H,3,8-11,13,15H2,1-2H3/t20-/m0/s1
InChIKeyGMESTKUPVUKHSY-FQEVSTJZSA-N
MW354.45 g/mol
LogP2.45
Rot. Bonds4

About (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one

(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 97372066) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID97372066
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC[C@]3(CCN(c4cnn(C)c4)C3=O)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)24-11-9-20(19(24)25)8-3-10-23(15-20)13-16-4-6-18(26-2)7-5-16/h4-7,12,14H,3,8-11,13,15H2,1-2H3/t20-/m0/s1
InChIKeyGMESTKUPVUKHSY-FQEVSTJZSA-N
XLogP2.45
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
(5R)-9-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 97490258
(5S)-2-(1-methylpyrazol-4-yl)-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97395772
9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118741017
(5S)-9-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372070
8-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97449888
(5R)-7-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373784
(5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373688
2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155840979
2-(4-fluorophenyl)-8-[(2-methoxypyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 175655763
2-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 131651201
(5S)-9-(1-methylpyrazole-4-carbonyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490395

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one (CID 97372066) is (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC[C@]3(CCN(c4cnn(C)c4)C3=O)C2)cc1.
What is the InChIKey of (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is GMESTKUPVUKHSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-14-17(12-21-22)24-11-9-20(19(24)25)8-3-10-23(15-20)13-16-4-6-18(26-2)7-5-16/h4-7,12,14H,3,8-11,13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one?
(5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 97372066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).