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

C29H40N2 — CID 74944160

IUPAC17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine
SMILESCN(C)C1CCC2C(CCC3C2CCC2(C)C(c4ccc5cnccc5c4)CCC32)C1
InChIInChI=1S/C29H40N2/c1-29-14-12-25-24-9-7-23(31(2)3)17-20(24)6-8-26(25)28(29)11-10-27(29)21-4-5-22-18-30-15-13-19(22)16-21/h4-5,13,15-16,18,20,23-28H,6-12,14,17H2,1-3H3
InChIKeyQLKDJAVSGOIUPC-UHFFFAOYSA-N
MW416.65 g/mol
LogP6.90
Rot. Bonds2

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

17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 74944160) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine
PubChem CID74944160
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine
SMILESCN(C)C1CCC2C(CCC3C2CCC2(C)C(c4ccc5cnccc5c4)CCC32)C1
InChIInChI=1S/C29H40N2/c1-29-14-12-25-24-9-7-23(31(2)3)17-20(24)6-8-26(25)28(29)11-10-27(29)21-4-5-22-18-30-15-13-19(22)16-21/h4-5,13,15-16,18,20,23-28H,6-12,14,17H2,1-3H3
InChIKeyQLKDJAVSGOIUPC-UHFFFAOYSA-N
XLogP6.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine (CID 74944160) is 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine is CN(C)C1CCC2C(CCC3C2CCC2(C)C(c4ccc5cnccc5c4)CCC32)C1.
What is the InChIKey of 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is QLKDJAVSGOIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2/c1-29-14-12-25-24-9-7-23(31(2)3)17-20(24)6-8-26(25)28(29)11-10-27(29)21-4-5-22-18-30-15-13-19(22)16-21/h4-5,13,15-16,18,20,23-28H,6-12,14,17H2,1-3H3.
What are the key properties of 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine?
17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 416.65 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 74944160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).