1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine

C31H35N3O — CID 140929768

IUPAC1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine
SMILESC[C@]12CC=C3C=C4C=C[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C31H35N3O/c1-29-10-8-24-15-23-4-5-26(34-18-25(32)19-34)16-30(23)11-12-31(24,35-30)28(29)7-6-27(29)21-3-2-20-9-13-33-17-22(20)14-21/h2-5,8-9,13-15,17,25-28H,6-7,10-12,16,18-19,32H2,1H3/t26-,27-,28-,29-,30-,31?/m1/s1
InChIKeyTVKOSNWCPQIBRW-DXQUXJJLSA-N
MW465.64 g/mol
LogP5.26
Rot. Bonds2

About 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine

1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine (PubChem CID 140929768) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine.

Molecular Properties

Compound Name1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine
PubChem CID140929768
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine
SMILESC[C@]12CC=C3C=C4C=C[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C31H35N3O/c1-29-10-8-24-15-23-4-5-26(34-18-25(32)19-34)16-30(23)11-12-31(24,35-30)28(29)7-6-27(29)21-3-2-20-9-13-33-17-22(20)14-21/h2-5,8-9,13-15,17,25-28H,6-7,10-12,16,18-19,32H2,1H3/t26-,27-,28-,29-,30-,31?/m1/s1
InChIKeyTVKOSNWCPQIBRW-DXQUXJJLSA-N
XLogP5.26
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine?
The IUPAC name of 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine (CID 140929768) is 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine.
What is the SMILES notation for 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine?
The canonical SMILES for 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine is C[C@]12CC=C3C=C4C=C[C@@H](N5CC(N)C5)C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine?
The InChIKey is TVKOSNWCPQIBRW-DXQUXJJLSA-N. The full InChI is InChI=1S/C31H35N3O/c1-29-10-8-24-15-23-4-5-26(34-18-25(32)19-34)16-30(23)11-12-31(24,35-30)28(29)7-6-27(29)21-3-2-20-9-13-33-17-22(20)14-21/h2-5,8-9,13-15,17,25-28H,6-7,10-12,16,18-19,32H2,1H3/t26-,27-,28-,29-,30-,31?/m1/s1.
What are the key properties of 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine?
1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine has a molecular weight of 465.64 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-yl]azetidin-3-amine is sourced from PubChem (CID 140929768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).