(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H28N4O2 — CID 133110057

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc2n[nH]c(CN3C[C@H]4CC[C@@H](C3)N(CC3CCC3)C4=O)c2c1
InChIInChI=1S/C21H28N4O2/c1-27-17-7-8-19-18(9-17)20(23-22-19)13-24-11-15-5-6-16(12-24)25(21(15)26)10-14-3-2-4-14/h7-9,14-16H,2-6,10-13H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUTBYMQSQWFREJU-CVEARBPZSA-N
MW368.48 g/mol
LogP2.79
Rot. Bonds5

About (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133110057) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133110057
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc2n[nH]c(CN3C[C@H]4CC[C@@H](C3)N(CC3CCC3)C4=O)c2c1
InChIInChI=1S/C21H28N4O2/c1-27-17-7-8-19-18(9-17)20(23-22-19)13-24-11-15-5-6-16(12-24)25(21(15)26)10-14-3-2-4-14/h7-9,14-16H,2-6,10-13H2,1H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyUTBYMQSQWFREJU-CVEARBPZSA-N
XLogP2.79
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-3-[[3-(3-methoxypropyl)piperidin-1-yl]methyl]-2H-indazole
CID 70752715
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
5-methoxy-3-[[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl]-2H-indazole
CID 70716523
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017
5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
CID 56895863
(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163316039
7-[(5-methoxy-2H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70718335
(1S,5R)-3-[(2-fluoro-5-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72860393

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133110057) is (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc2n[nH]c(CN3C[C@H]4CC[C@@H](C3)N(CC3CCC3)C4=O)c2c1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is UTBYMQSQWFREJU-CVEARBPZSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-17-7-8-19-18(9-17)20(23-22-19)13-24-11-15-5-6-16(12-24)25(21(15)26)10-14-3-2-4-14/h7-9,14-16H,2-6,10-13H2,1H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 368.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133110057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).