2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine

C28H39N — CID 90696195

IUPAC2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine
SMILESC/C1=N/C=C(C2=CCC3C4CC=C5CC(C)CCC5(C)C4CCC23C)CC=CC1
InChIInChI=1S/C28H39N/c1-19-13-15-27(3)22(17-19)9-10-23-25-12-11-24(28(25,4)16-14-26(23)27)21-8-6-5-7-20(2)29-18-21/h5-6,9,11,18-19,23,25-26H,7-8,10,12-17H2,1-4H3/b6-5?,21-18?,29-20-
InChIKeyPWJLJOMQONFEIS-KZFJUXHNSA-N
MW389.63 g/mol
LogP7.82
Rot. Bonds1

About 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine

2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine (PubChem CID 90696195) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine.

Molecular Properties

Compound Name2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine
PubChem CID90696195
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine
SMILESC/C1=N/C=C(C2=CCC3C4CC=C5CC(C)CCC5(C)C4CCC23C)CC=CC1
InChIInChI=1S/C28H39N/c1-19-13-15-27(3)22(17-19)9-10-23-25-12-11-24(28(25,4)16-14-26(23)27)21-8-6-5-7-20(2)29-18-21/h5-6,9,11,18-19,23,25-26H,7-8,10,12-17H2,1-4H3/b6-5?,21-18?,29-20-
InChIKeyPWJLJOMQONFEIS-KZFJUXHNSA-N
XLogP7.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 143287973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine?
The IUPAC name of 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine (CID 90696195) is 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine.
What is the SMILES notation for 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine?
The canonical SMILES for 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine is C/C1=N/C=C(C2=CCC3C4CC=C5CC(C)CCC5(C)C4CCC23C)CC=CC1.
What is the InChIKey of 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine?
The InChIKey is PWJLJOMQONFEIS-KZFJUXHNSA-N. The full InChI is InChI=1S/C28H39N/c1-19-13-15-27(3)22(17-19)9-10-23-25-12-11-24(28(25,4)16-14-26(23)27)21-8-6-5-7-20(2)29-18-21/h5-6,9,11,18-19,23,25-26H,7-8,10,12-17H2,1-4H3/b6-5?,21-18?,29-20-.
What are the key properties of 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine?
2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine has a molecular weight of 389.63 g/mol, XLogP of 7.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-3,6-dihydroazocine is sourced from PubChem (CID 90696195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).