5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C32H40N2O — CID 123923722

IUPAC5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC(C)N(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4
InChIInChI=1S/C32H40N2O/c1-21(2)34(4)27-8-7-25-18-26-11-13-30(3)28(23-6-5-22-12-16-33-20-24(22)17-23)9-10-29(30)32(26)15-14-31(25,19-27)35-32/h5-6,11-12,16-18,20-21,27-29H,7-10,13-15,19H2,1-4H3
InChIKeyYCOOCKGEBFICNI-UHFFFAOYSA-N
MW468.69 g/mol
LogP7.19
Rot. Bonds3

About 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 123923722) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID123923722
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC(C)N(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4
InChIInChI=1S/C32H40N2O/c1-21(2)34(4)27-8-7-25-18-26-11-13-30(3)28(23-6-5-22-12-16-33-20-24(22)17-23)9-10-29(30)32(26)15-14-31(25,19-27)35-32/h5-6,11-12,16-18,20-21,27-29H,7-10,13-15,19H2,1-4H3
InChIKeyYCOOCKGEBFICNI-UHFFFAOYSA-N
XLogP7.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine with MolForge

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Related Compounds

(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202725
N-[(1S,2R,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]-N-methylhydroxylamine
CID 118202882
N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123687644
(1S,2R,5S,6R,14S)-N,6-dimethyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 160528441
ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 162181420
(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
(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202827
(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
(1S,2R,16R)-5-isoquinolin-7-yl-N-(2-methoxyethyl)-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202828
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
(2R,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140941002
(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 158110793

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 123923722) is 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CC(C)N(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4.
What is the InChIKey of 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is YCOOCKGEBFICNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O/c1-21(2)34(4)27-8-7-25-18-26-11-13-30(3)28(23-6-5-22-12-16-33-20-24(22)17-23)9-10-29(30)32(26)15-14-31(25,19-27)35-32/h5-6,11-12,16-18,20-21,27-29H,7-10,13-15,19H2,1-4H3.
What are the key properties of 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-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, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 123923722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).