(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C20H31ClN4O — CID 126423351

IUPAC(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH]nc(CN2CC[C@]3(CCCN(CC4CCCCC4)C3=O)C2)c1Cl
InChIInChI=1S/C20H31ClN4O/c1-15-18(21)17(23-22-15)13-24-11-9-20(14-24)8-5-10-25(19(20)26)12-16-6-3-2-4-7-16/h16H,2-14H2,1H3,(H,22,23)/t20-/m1/s1
InChIKeyJKKBRTFZTOUANO-HXUWFJFHSA-N
MW378.95 g/mol
LogP3.77
Rot. Bonds4

About (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one

(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 126423351) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID126423351
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1[nH]nc(CN2CC[C@]3(CCCN(CC4CCCCC4)C3=O)C2)c1Cl
InChIInChI=1S/C20H31ClN4O/c1-15-18(21)17(23-22-15)13-24-11-9-20(14-24)8-5-10-25(19(20)26)12-16-6-3-2-4-7-16/h16H,2-14H2,1H3,(H,22,23)/t20-/m1/s1
InChIKeyJKKBRTFZTOUANO-HXUWFJFHSA-N
XLogP3.77
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 126423351) is (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one is Cc1[nH]nc(CN2CC[C@]3(CCCN(CC4CCCCC4)C3=O)C2)c1Cl.
What is the InChIKey of (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is JKKBRTFZTOUANO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-15-18(21)17(23-22-15)13-24-11-9-20(14-24)8-5-10-25(19(20)26)12-16-6-3-2-4-7-16/h16H,2-14H2,1H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 378.95 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 126423351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).