(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol

C32H40N2O — CID 144877866

IUPAC(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
SMILESCC12CC=C3C=C4CCC(N5CCCC5)CC4CC[C@]3(O)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H40N2O/c1-31-13-11-27-19-23-6-7-28(34-16-2-3-17-34)20-24(23)10-14-32(27,35)30(31)9-8-29(31)25-5-4-22-12-15-33-21-26(22)18-25/h4-5,11-12,15,18-19,21,24,28-30,35H,2-3,6-10,13-14,16-17,20H2,1H3/t24?,28?,29?,30?,31?,32-/m1/s1
InChIKeyMCZQASISYALTNQ-XRXTYQLVSA-N
MW468.69 g/mol
LogP6.78
Rot. Bonds2

About (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol

(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol (PubChem CID 144877866) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol.

Molecular Properties

Compound Name(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
PubChem CID144877866
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
SMILESCC12CC=C3C=C4CCC(N5CCCC5)CC4CC[C@]3(O)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H40N2O/c1-31-13-11-27-19-23-6-7-28(34-16-2-3-17-34)20-24(23)10-14-32(27,35)30(31)9-8-29(31)25-5-4-22-12-15-33-21-26(22)18-25/h4-5,11-12,15,18-19,21,24,28-30,35H,2-3,6-10,13-14,16-17,20H2,1H3/t24?,28?,29?,30?,31?,32-/m1/s1
InChIKeyMCZQASISYALTNQ-XRXTYQLVSA-N
XLogP6.78
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol with MolForge

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Related Compounds

(11S)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol
CID 139294501
3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol
CID 123628727
(4R,5R,11S,12R,16R)-6-(dimethylamino)-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-diene-4,5,11-triol
CID 138716780
7-[(1S,2R,5S,6R,16R)-6-methyl-14-pyrrolidin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 126540828
7-[(2R,6R,14S,16R)-14-(azetidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 140940981
1-[(1S,2R,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-3-methylazetidin-3-ol
CID 126540761
7-[(2R,6R,14R,16R)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 134506417
7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 145187072
7-[(1S,2R,14R,16R)-14-(4-hydroxypiperazin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 122697778
7-[(1S,2R,6S,14R,16R)-6-methyl-14-piperazin-1-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 138592719
(11S)-5,11-dihydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-one;N-methylmethanamine
CID 144682895
(3S,4S)-1-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine-3,4-diol
CID 140929679

Frequently Asked Questions

What is the IUPAC name of (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The IUPAC name of (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol (CID 144877866) is (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol.
What is the SMILES notation for (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The canonical SMILES for (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol is CC12CC=C3C=C4CCC(N5CCCC5)CC4CC[C@]3(O)C1CCC2c1ccc2ccncc2c1.
What is the InChIKey of (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
The InChIKey is MCZQASISYALTNQ-XRXTYQLVSA-N. The full InChI is InChI=1S/C32H40N2O/c1-31-13-11-27-19-23-6-7-28(34-16-2-3-17-34)20-24(23)10-14-32(27,35)30(31)9-8-29(31)25-5-4-22-12-15-33-21-26(22)18-25/h4-5,11-12,15,18-19,21,24,28-30,35H,2-3,6-10,13-14,16-17,20H2,1H3/t24?,28?,29?,30?,31?,32-/m1/s1.
What are the key properties of (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol?
(11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol has a molecular weight of 468.69 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-15-isoquinolin-7-yl-16-methyl-6-pyrrolidin-1-yltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-11-ol is sourced from PubChem (CID 144877866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).