(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane

C24H28N4O — CID 166490740

IUPAC(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1
InChIInChI=1S/C24H28N4O/c1-17-15-24(9-13-29-14-10-24)16-28(17)21-5-3-19(4-6-21)22-18(2)26-27-23(22)20-7-11-25-12-8-20/h3-8,11-12,17H,9-10,13-16H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyYYHAWCXISXOLGW-KRWDZBQOSA-N
MW388.52 g/mol
LogP4.84
Rot. Bonds3

About (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane

(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 166490740) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane
PubChem CID166490740
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1
InChIInChI=1S/C24H28N4O/c1-17-15-24(9-13-29-14-10-24)16-28(17)21-5-3-19(4-6-21)22-18(2)26-27-23(22)20-7-11-25-12-8-20/h3-8,11-12,17H,9-10,13-16H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyYYHAWCXISXOLGW-KRWDZBQOSA-N
XLogP4.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane (CID 166490740) is (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane is Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOCC3)C[C@@H]2C)cc1.
What is the InChIKey of (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
The InChIKey is YYHAWCXISXOLGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17-15-24(9-13-29-14-10-24)16-28(17)21-5-3-19(4-6-21)22-18(2)26-27-23(22)20-7-11-25-12-8-20/h3-8,11-12,17H,9-10,13-16H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane?
(3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 388.52 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 166490740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).