(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole

C21H21N3O — CID 135778726

IUPAC(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole
SMILESCOc1ccc([C@@H]2NN=C3c4[nH]c5ccc(C)cc5c4CC[C@H]32)cc1
InChIInChI=1S/C21H21N3O/c1-12-3-10-18-17(11-12)15-8-9-16-19(23-24-21(16)20(15)22-18)13-4-6-14(25-2)7-5-13/h3-7,10-11,16,19,22-23H,8-9H2,1-2H3/t16-,19-/m0/s1
InChIKeyOEQNJRVAURILHT-LPHOPBHVSA-N
MW331.42 g/mol
LogP4.10
Rot. Bonds2

About (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole

(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole (PubChem CID 135778726) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole.

Molecular Properties

Compound Name(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole
PubChem CID135778726
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole
SMILESCOc1ccc([C@@H]2NN=C3c4[nH]c5ccc(C)cc5c4CC[C@H]32)cc1
InChIInChI=1S/C21H21N3O/c1-12-3-10-18-17(11-12)15-8-9-16-19(23-24-21(16)20(15)22-18)13-4-6-14(25-2)7-5-13/h3-7,10-11,16,19,22-23H,8-9H2,1-2H3/t16-,19-/m0/s1
InChIKeyOEQNJRVAURILHT-LPHOPBHVSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole
CID 135726808
3-methoxy-8-methyl-6,11-dihydro-5H-benzo[a]carbazole
CID 54511080
6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole;hydrochloride
CID 135534458
7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 134107340
2-methoxy-7-methyl-10H-acridin-9-one
CID 24773760
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-3-ol
CID 2849427
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 102446924
2-methoxy-8-methyl-4-(4-methylphenyl)-6,11-dihydro-5H-pyrido[2,3-a]carbazole-3-carbonitrile
CID 139177966
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole?
The IUPAC name of (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole (CID 135778726) is (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole.
What is the SMILES notation for (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole?
The canonical SMILES for (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole is COc1ccc([C@@H]2NN=C3c4[nH]c5ccc(C)cc5c4CC[C@H]32)cc1.
What is the InChIKey of (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole?
The InChIKey is OEQNJRVAURILHT-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H21N3O/c1-12-3-10-18-17(11-12)15-8-9-16-19(23-24-21(16)20(15)22-18)13-4-6-14(25-2)7-5-13/h3-7,10-11,16,19,22-23H,8-9H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole?
(3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole has a molecular weight of 331.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(4-methoxyphenyl)-7-methyl-2,3,3a,4,5,10-hexahydropyrazolo[3,4-a]carbazole is sourced from PubChem (CID 135778726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).