(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C30H40N2 — CID 70845517

About (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 70845517) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

• Compound Name: (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
• PubChem CID: 70845517
• Molecular Formula: C30H40N2
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.32
• IUPAC Name: (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
• SMILES: CN(C)[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]4CC=C(c5ccc6cnccc6c5)C4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-5-6-22-19-31-16-13-20(22)17-21/h5-6,9,13,16-17,19,23-25,27-28H,7-8,10-12,14-15,18H2,1-4H3/t23-,24-,25?,27-,28-,29-,30?/m0/s1
• InChIKey: RWSXIHRECONNPV-AIGQMYODSA-N
• XLogP: 7.20
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?

The IUPAC name of (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 70845517) is (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

What is the SMILES notation for (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?

The canonical SMILES for (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is CN(C)[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]4CC=C(c5ccc6cnccc6c5)C4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?

The InChIKey is RWSXIHRECONNPV-AIGQMYODSA-N. The full InChI is InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-5-6-22-19-31-16-13-20(22)17-21/h5-6,9,13,16-17,19,23-25,27-28H,7-8,10-12,14-15,18H2,1-4H3/t23-,24-,25?,27-,28-,29-,30?/m0/s1.

What are the key properties of (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?

(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 428.66 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 70845517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).