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

C29H36N2O — CID 139294723

IUPAC(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine
SMILESCN[C@@H]1CCC2CC3=CCC4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C29H36N2O/c1-27-11-9-23-16-22-5-6-24(30-2)17-28(22)12-13-29(23,32-28)26(27)8-7-25(27)20-4-3-19-10-14-31-18-21(19)15-20/h3-4,9-10,14-15,18,22,24-26,30H,5-8,11-13,16-17H2,1-2H3/t22?,24-,25-,26-,27?,28-,29-/m1/s1
InChIKeyUYYZQGMDSXYUNY-RDWKTTEJSA-N
MW428.62 g/mol
LogP6.14
Rot. Bonds2

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

(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine (PubChem CID 139294723) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine.

Molecular Properties

Compound Name(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine
PubChem CID139294723
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine
SMILESCN[C@@H]1CCC2CC3=CCC4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C29H36N2O/c1-27-11-9-23-16-22-5-6-24(30-2)17-28(22)12-13-29(23,32-28)26(27)8-7-25(27)20-4-3-19-10-14-31-18-21(19)15-20/h3-4,9-10,14-15,18,22,24-26,30H,5-8,11-13,16-17H2,1-2H3/t22?,24-,25-,26-,27?,28-,29-/m1/s1
InChIKeyUYYZQGMDSXYUNY-RDWKTTEJSA-N
XLogP6.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine?
The IUPAC name of (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine (CID 139294723) is (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine.
What is the SMILES notation for (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine?
The canonical SMILES for (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine is CN[C@@H]1CCC2CC3=CCC4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine?
The InChIKey is UYYZQGMDSXYUNY-RDWKTTEJSA-N. The full InChI is InChI=1S/C29H36N2O/c1-27-11-9-23-16-22-5-6-24(30-2)17-28(22)12-13-29(23,32-28)26(27)8-7-25(27)20-4-3-19-10-14-31-18-21(19)15-20/h3-4,9-10,14-15,18,22,24-26,30H,5-8,11-13,16-17H2,1-2H3/t22?,24-,25-,26-,27?,28-,29-/m1/s1.
What are the key properties of (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine?
(1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine has a molecular weight of 428.62 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,14R,16R)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-8-en-14-amine is sourced from PubChem (CID 139294723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).