(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

C28H32N2O — CID 140941002

IUPAC(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
SMILESC[C@]12CC=C3C=C4CC[C@H](N)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H32N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,23-25H,4-7,10-12,16,29H2,1H3/t23-,24?,25+,26+,27+,28?/m0/s1
InChIKeyKBBQWLMHENQKOM-GVZGQKRWSA-N
MW412.58 g/mol
LogP5.80
Rot. Bonds1

About (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

(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 (PubChem CID 140941002) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140941002
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(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
SMILESC[C@]12CC=C3C=C4CC[C@H](N)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H32N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,23-25H,4-7,10-12,16,29H2,1H3/t23-,24?,25+,26+,27+,28?/m0/s1
InChIKeyKBBQWLMHENQKOM-GVZGQKRWSA-N
XLogP5.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC=C3C=C4CC[C@H](N)C[C@]45CCC3(O5)[C@@H]1CCC2c1ccc2ccncc2c1.
What is the InChIKey of (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?
The InChIKey is KBBQWLMHENQKOM-GVZGQKRWSA-N. The full InChI is InChI=1S/C28H32N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,23-25H,4-7,10-12,16,29H2,1H3/t23-,24?,25+,26+,27+,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.58 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140941002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).