(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one

C25H32N4O3 — CID 92566013

IUPAC(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc([C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@]23CCCCC(=O)N3)c1
InChIInChI=1S/C25H32N4O3/c1-28-23(19-10-3-4-11-21(19)27-28)24(31)29-15-20(17-8-7-9-18(14-17)32-2)25(16-29)13-6-5-12-22(30)26-25/h7-9,14,20H,3-6,10-13,15-16H2,1-2H3,(H,26,30)/t20-,25+/m0/s1
InChIKeyLCSYERBYNLEEJX-NBGIEHNGSA-N
MW436.56 g/mol
LogP2.98
Rot. Bonds3

About (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 92566013) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID92566013
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1cccc([C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@]23CCCCC(=O)N3)c1
InChIInChI=1S/C25H32N4O3/c1-28-23(19-10-3-4-11-21(19)27-28)24(31)29-15-20(17-8-7-9-18(14-17)32-2)25(16-29)13-6-5-12-22(30)26-25/h7-9,14,20H,3-6,10-13,15-16H2,1-2H3,(H,26,30)/t20-,25+/m0/s1
InChIKeyLCSYERBYNLEEJX-NBGIEHNGSA-N
XLogP2.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
CID 92600180
[4-(4-methoxyphenoxy)piperidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 70738118
(4R,5S)-2-(4-methoxy-1-methylindole-2-carbonyl)-4-pyridin-2-yl-2,6-diazaspiro[4.6]undecan-7-one
CID 92566545
(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
CID 110150884
(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 155984302
N-[4-[(4R,5S)-2-[(3-methoxyphenyl)methyl]-7-oxo-2,6-diazaspiro[4.5]decan-4-yl]phenyl]acetamide
CID 92550677
(10S,15S)-25-methoxy-13-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,9-dioxa-13,16,21-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,22-dione
CID 131944109
N-[3-[(4R,5S)-7-oxo-2-(pyridin-2-ylmethyl)-2,6-diazaspiro[4.6]undecan-4-yl]phenyl]acetamide
CID 110129742
(5S,9R)-9-(3-methoxyphenyl)-7-methyl-1,7-diazaspiro[4.4]nonane-2,6,8-trione
CID 163203676
(4R,5S)-4-pyridin-3-yl-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92570751
(4R,5S)-2-[1-(4-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
CID 110148550
(4R,5S)-4-(4-fluorophenyl)-2-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110148318

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one (CID 92566013) is (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one is COc1cccc([C@@H]2CN(C(=O)c3c4c(nn3C)CCCC4)C[C@]23CCCCC(=O)N3)c1.
What is the InChIKey of (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is LCSYERBYNLEEJX-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-28-23(19-10-3-4-11-21(19)27-28)24(31)29-15-20(17-8-7-9-18(14-17)32-2)25(16-29)13-6-5-12-22(30)26-25/h7-9,14,20H,3-6,10-13,15-16H2,1-2H3,(H,26,30)/t20-,25+/m0/s1.
What are the key properties of (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 436.56 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3-methoxyphenyl)-2-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 92566013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).