17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

C32H44N2 — CID 153335338

IUPAC17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=C(C)N(C)C1CCC2(C)C(CCC3C2CCC2(C)C(c4ccc5ccncc5c4)CCC32)C1
InChIInChI=1S/C32H44N2/c1-21(2)34(5)26-12-15-31(3)25(19-26)8-9-27-29-11-10-28(32(29,4)16-13-30(27)31)23-7-6-22-14-17-33-20-24(22)18-23/h6-7,14,17-18,20,25-30H,1,8-13,15-16,19H2,2-5H3
InChIKeyMOHBPRJQXZSIPQ-UHFFFAOYSA-N
MW456.72 g/mol
LogP8.20
Rot. Bonds3

About 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 153335338) has the molecular formula C32H44N2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID153335338
Molecular FormulaC32H44N2
Molecular Weight456.72 g/mol
Exact Mass456.35
IUPAC Name17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC=C(C)N(C)C1CCC2(C)C(CCC3C2CCC2(C)C(c4ccc5ccncc5c4)CCC32)C1
InChIInChI=1S/C32H44N2/c1-21(2)34(5)26-12-15-31(3)25(19-26)8-9-27-29-11-10-28(32(29,4)16-13-30(27)31)23-7-6-22-14-17-33-20-24(22)18-23/h6-7,14,17-18,20,25-30H,1,8-13,15-16,19H2,2-5H3
InChIKeyMOHBPRJQXZSIPQ-UHFFFAOYSA-N
XLogP8.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 153335338) is 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is C=C(C)N(C)C1CCC2(C)C(CCC3C2CCC2(C)C(c4ccc5ccncc5c4)CCC32)C1.
What is the InChIKey of 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is MOHBPRJQXZSIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2/c1-21(2)34(5)26-12-15-31(3)25(19-26)8-9-27-29-11-10-28(32(29,4)16-13-30(27)31)23-7-6-22-14-17-33-20-24(22)18-23/h6-7,14,17-18,20,25-30H,1,8-13,15-16,19H2,2-5H3.
What are the key properties of 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 456.72 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 153335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).