(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C32H40N2O — CID 159480589

IUPAC(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCCCN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CCC2(C1)O4
InChIInChI=1S/C32H40N2O/c1-4-17-34(3)27-8-7-25-19-26-11-13-30(2)28(23-6-5-22-12-16-33-21-24(22)18-23)9-10-29(30)32(26)15-14-31(25,20-27)35-32/h5-6,11-12,16,18-19,21,27-29H,4,7-10,13-15,17,20H2,1-3H3/t27-,28?,29-,30-,31?,32-/m1/s1
InChIKeyKRBKNVYXEKEFLZ-SSCSVMIISA-N
MW468.69 g/mol
LogP7.19
Rot. Bonds4

About (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 159480589) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID159480589
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCCCN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CCC2(C1)O4
InChIInChI=1S/C32H40N2O/c1-4-17-34(3)27-8-7-25-19-26-11-13-30(2)28(23-6-5-22-12-16-33-21-24(22)18-23)9-10-29(30)32(26)15-14-31(25,20-27)35-32/h5-6,11-12,16,18-19,21,27-29H,4,7-10,13-15,17,20H2,1-3H3/t27-,28?,29-,30-,31?,32-/m1/s1
InChIKeyKRBKNVYXEKEFLZ-SSCSVMIISA-N
XLogP7.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 159480589) is (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CCCN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CCC2(C1)O4.
What is the InChIKey of (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is KRBKNVYXEKEFLZ-SSCSVMIISA-N. The full InChI is InChI=1S/C32H40N2O/c1-4-17-34(3)27-8-7-25-19-26-11-13-30(2)28(23-6-5-22-12-16-33-21-24(22)18-23)9-10-29(30)32(26)15-14-31(25,20-27)35-32/h5-6,11-12,16,18-19,21,27-29H,4,7-10,13-15,17,20H2,1-3H3/t27-,28?,29-,30-,31?,32-/m1/s1.
What are the key properties of (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 468.69 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 159480589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).