6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline

C31H40N2 — CID 74944162

IUPAC6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
SMILESCC12CCC3C4CCC(N5CCCC5)CC4CCC3C1CC=C2c1ccc2cnccc2c1
InChIInChI=1S/C31H40N2/c1-31-14-12-27-26-9-7-25(33-16-2-3-17-33)19-22(26)6-8-28(27)30(31)11-10-29(31)23-4-5-24-20-32-15-13-21(24)18-23/h4-5,10,13,15,18,20,22,25-28,30H,2-3,6-9,11-12,14,16-17,19H2,1H3
InChIKeyRDYHMJNPCQNBQD-UHFFFAOYSA-N
MW440.68 g/mol
LogP7.35
Rot. Bonds2

About 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline

6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline (PubChem CID 74944162) has the molecular formula C31H40N2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline.

Molecular Properties

Compound Name6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
PubChem CID74944162
Molecular FormulaC31H40N2
Molecular Weight440.68 g/mol
Exact Mass440.32
IUPAC Name6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
SMILESCC12CCC3C4CCC(N5CCCC5)CC4CCC3C1CC=C2c1ccc2cnccc2c1
InChIInChI=1S/C31H40N2/c1-31-14-12-27-26-9-7-25(33-16-2-3-17-33)19-22(26)6-8-28(27)30(31)11-10-29(31)23-4-5-24-20-32-15-13-21(24)18-23/h4-5,10,13,15,18,20,22,25-28,30H,2-3,6-9,11-12,14,16-17,19H2,1H3
InChIKeyRDYHMJNPCQNBQD-UHFFFAOYSA-N
XLogP7.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline?
The IUPAC name of 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline (CID 74944162) is 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline.
What is the SMILES notation for 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline?
The canonical SMILES for 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline is CC12CCC3C4CCC(N5CCCC5)CC4CCC3C1CC=C2c1ccc2cnccc2c1.
What is the InChIKey of 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline?
The InChIKey is RDYHMJNPCQNBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2/c1-31-14-12-27-26-9-7-25(33-16-2-3-17-33)19-22(26)6-8-28(27)30(31)11-10-29(31)23-4-5-24-20-32-15-13-21(24)18-23/h4-5,10,13,15,18,20,22,25-28,30H,2-3,6-9,11-12,14,16-17,19H2,1H3.
What are the key properties of 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline?
6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline has a molecular weight of 440.68 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline is sourced from PubChem (CID 74944162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).