(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole

C18H18N2 — CID 6976613

IUPAC(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESc1ccc(CN2C[C@H]3CCc4ccccc4C3=N2)cc1
InChIInChI=1S/C18H18N2/c1-2-6-14(7-3-1)12-20-13-16-11-10-15-8-4-5-9-17(15)18(16)19-20/h1-9,16H,10-13H2/t16-/m1/s1
InChIKeyGBZDTOMDVBANOK-MRXNPFEDSA-N
MW262.36 g/mol
LogP3.47
Rot. Bonds2

About (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole

(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole (PubChem CID 6976613) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole.

Molecular Properties

Compound Name(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole
PubChem CID6976613
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESc1ccc(CN2C[C@H]3CCc4ccccc4C3=N2)cc1
InChIInChI=1S/C18H18N2/c1-2-6-14(7-3-1)12-20-13-16-11-10-15-8-4-5-9-17(15)18(16)19-20/h1-9,16H,10-13H2/t16-/m1/s1
InChIKeyGBZDTOMDVBANOK-MRXNPFEDSA-N
XLogP3.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 23359467
1-benzyl-4,5-dihydrobenzo[g]indazole
CID 134834345
4-(1-benzylpiperidin-4-yl)-6,7-dihydrothieno[3,2-c]pyridine
CID 22458206
2-(3,4-dihydroisoquinolin-1-yl)acetic acid
CID 4737805
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 63399483
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
3-[4-(3,4-dihydroisoquinolin-1-yl)piperidin-1-yl]propan-1-amine
CID 145101580
1-benzyl-4,5-dihydrobenzo[g]indazole-3-carbaldehyde
CID 134834289
[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
CID 7313728
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
2-benzyl-2-deuterio-3,4-dihydronaphthalen-1-one
CID 11107385
(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole
CID 7828699

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The IUPAC name of (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole (CID 6976613) is (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole.
What is the SMILES notation for (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The canonical SMILES for (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole is c1ccc(CN2C[C@H]3CCc4ccccc4C3=N2)cc1.
What is the InChIKey of (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The InChIKey is GBZDTOMDVBANOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2/c1-2-6-14(7-3-1)12-20-13-16-11-10-15-8-4-5-9-17(15)18(16)19-20/h1-9,16H,10-13H2/t16-/m1/s1.
What are the key properties of (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole has a molecular weight of 262.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole is sourced from PubChem (CID 6976613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).