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

C34H44N2O — CID 126502143

IUPAC(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCCCN(CCC)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C34H44N2O/c1-4-18-36(19-5-2)29-9-8-27-21-28-12-14-32(3)30(25-7-6-24-13-17-35-23-26(24)20-25)10-11-31(32)34(28)16-15-33(27,22-29)37-34/h6-7,12-13,17,20-21,23,29-31H,4-5,8-11,14-16,18-19,22H2,1-3H3/t29-,30+,31+,32+,33+,34+/m0/s1
InChIKeyCAQNTPIJYUEIMT-DOKLYGBTSA-N
MW496.74 g/mol
LogP7.97
Rot. Bonds6

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

(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 126502143) has the molecular formula C34H44N2O and a molecular weight of 496.74 g/mol. Its IUPAC name is (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID126502143
Molecular FormulaC34H44N2O
Molecular Weight496.74 g/mol
Exact Mass496.35
IUPAC Name(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCCCN(CCC)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C34H44N2O/c1-4-18-36(19-5-2)29-9-8-27-21-28-12-14-32(3)30(25-7-6-24-13-17-35-23-26(24)20-25)10-11-31(32)34(28)16-15-33(27,22-29)37-34/h6-7,12-13,17,20-21,23,29-31H,4-5,8-11,14-16,18-19,22H2,1-3H3/t29-,30+,31+,32+,33+,34+/m0/s1
InChIKeyCAQNTPIJYUEIMT-DOKLYGBTSA-N
XLogP7.97
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-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,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 126502143) is (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-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,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CCCN(CCC)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is CAQNTPIJYUEIMT-DOKLYGBTSA-N. The full InChI is InChI=1S/C34H44N2O/c1-4-18-36(19-5-2)29-9-8-27-21-28-12-14-32(3)30(25-7-6-24-13-17-35-23-26(24)20-25)10-11-31(32)34(28)16-15-33(27,22-29)37-34/h6-7,12-13,17,20-21,23,29-31H,4-5,8-11,14-16,18-19,22H2,1-3H3/t29-,30+,31+,32+,33+,34+/m0/s1.
What are the key properties of (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 496.74 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 126502143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).