(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol

C21H26N2O2 — CID 164621667

IUPAC(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C21H26N2O2/c1-14(24)19-6-4-5-16-11-20-15(12-21(16,19)2)13-22-23(20)17-7-9-18(25-3)10-8-17/h7-11,13-14,19,24H,4-6,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyMJSMWRLVSUMWSN-ZKYUUJBMSA-N
MW338.45 g/mol
LogP4.01
Rot. Bonds3

About (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol

(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (PubChem CID 164621667) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
PubChem CID164621667
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
SMILESCOc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIInChI=1S/C21H26N2O2/c1-14(24)19-6-4-5-16-11-20-15(12-21(16,19)2)13-22-23(20)17-7-9-18(25-3)10-8-17/h7-11,13-14,19,24H,4-6,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyMJSMWRLVSUMWSN-ZKYUUJBMSA-N
XLogP4.01
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol (CID 164621667) is (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1.
What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
The InChIKey is MJSMWRLVSUMWSN-ZKYUUJBMSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14(24)19-6-4-5-16-11-20-15(12-21(16,19)2)13-22-23(20)17-7-9-18(25-3)10-8-17/h7-11,13-14,19,24H,4-6,12H2,1-3H3/t14-,19+,21-/m0/s1.
What are the key properties of (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol?
(1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol has a molecular weight of 338.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol is sourced from PubChem (CID 164621667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).