2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

C22H32N4O2 — CID 97199707

IUPAC2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)CC4)CC2)CC1=O
InChIInChI=1S/C22H32N4O2/c1-15(2)6-9-26-14-22(13-19(26)27)7-10-25(11-8-22)21(28)20-17-12-16(3)4-5-18(17)23-24-20/h6,16H,4-5,7-14H2,1-3H3,(H,23,24)/t16-/m1/s1
InChIKeyZXRFLGDPNOPALQ-MRXNPFEDSA-N
MW384.52 g/mol
LogP2.96
Rot. Bonds3

About 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 97199707) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID97199707
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)CC4)CC2)CC1=O
InChIInChI=1S/C22H32N4O2/c1-15(2)6-9-26-14-22(13-19(26)27)7-10-25(11-8-22)21(28)20-17-12-16(3)4-5-18(17)23-24-20/h6,16H,4-5,7-14H2,1-3H3,(H,23,24)/t16-/m1/s1
InChIKeyZXRFLGDPNOPALQ-MRXNPFEDSA-N
XLogP2.96
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one (CID 97199707) is 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(C(=O)c3n[nH]c4c3C[C@H](C)CC4)CC2)CC1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is ZXRFLGDPNOPALQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-15(2)6-9-26-14-22(13-19(26)27)7-10-25(11-8-22)21(28)20-17-12-16(3)4-5-18(17)23-24-20/h6,16H,4-5,7-14H2,1-3H3,(H,23,24)/t16-/m1/s1.
What are the key properties of 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 384.52 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-8-[(5R)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 97199707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).