1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one

C29H34N6O3 — CID 139532240

IUPAC1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1CN(C(=O)c2cccc(CN3C(=O)N(c4ccc(-c5cn[nH]c5)cc4)CC34CCOCC4)c2)C1
InChIInChI=1S/C29H34N6O3/c1-32(2)26-18-33(19-26)27(36)23-5-3-4-21(14-23)17-35-28(37)34(20-29(35)10-12-38-13-11-29)25-8-6-22(7-9-25)24-15-30-31-16-24/h3-9,14-16,26H,10-13,17-20H2,1-2H3,(H,30,31)
InChIKeyNOWZSMAKLSIARZ-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.45
Rot. Bonds6

About 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one

1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 139532240) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID139532240
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1CN(C(=O)c2cccc(CN3C(=O)N(c4ccc(-c5cn[nH]c5)cc4)CC34CCOCC4)c2)C1
InChIInChI=1S/C29H34N6O3/c1-32(2)26-18-33(19-26)27(36)23-5-3-4-21(14-23)17-35-28(37)34(20-29(35)10-12-38-13-11-29)25-8-6-22(7-9-25)24-15-30-31-16-24/h3-9,14-16,26H,10-13,17-20H2,1-2H3,(H,30,31)
InChIKeyNOWZSMAKLSIARZ-UHFFFAOYSA-N
XLogP3.45
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 139532240) is 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1CN(C(=O)c2cccc(CN3C(=O)N(c4ccc(-c5cn[nH]c5)cc4)CC34CCOCC4)c2)C1.
What is the InChIKey of 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is NOWZSMAKLSIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-32(2)26-18-33(19-26)27(36)23-5-3-4-21(14-23)17-35-28(37)34(20-29(35)10-12-38-13-11-29)25-8-6-22(7-9-25)24-15-30-31-16-24/h3-9,14-16,26H,10-13,17-20H2,1-2H3,(H,30,31).
What are the key properties of 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 514.63 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).