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

C32H38N2O2 — CID 118202728

IUPAC(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC1(N[C@@H]2CCC3=CC4=CCC5(C)C(c6ccc7ccncc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1
InChIInChI=1S/C32H38N2O2/c1-29(19-35-20-29)34-26-6-5-24-16-25-9-11-30(2)27(22-4-3-21-10-14-33-18-23(21)15-22)7-8-28(30)32(25)13-12-31(24,17-26)36-32/h3-4,9-10,14-16,18,26-28,34H,5-8,11-13,17,19-20H2,1-2H3/t26-,27?,28-,30?,31-,32-/m1/s1
InChIKeyPIKHAEHKCRJAMY-PVNBLOCRSA-N
MW482.67 g/mol
LogP6.22
Rot. Bonds3

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

(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 118202728) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID118202728
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC1(N[C@@H]2CCC3=CC4=CCC5(C)C(c6ccc7ccncc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1
InChIInChI=1S/C32H38N2O2/c1-29(19-35-20-29)34-26-6-5-24-16-25-9-11-30(2)27(22-4-3-21-10-14-33-18-23(21)15-22)7-8-28(30)32(25)13-12-31(24,17-26)36-32/h3-4,9-10,14-16,18,26-28,34H,5-8,11-13,17,19-20H2,1-2H3/t26-,27?,28-,30?,31-,32-/m1/s1
InChIKeyPIKHAEHKCRJAMY-PVNBLOCRSA-N
XLogP6.22
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-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,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 118202728) is (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-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,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CC1(N[C@@H]2CCC3=CC4=CCC5(C)C(c6ccc7ccncc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1.
What is the InChIKey of (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is PIKHAEHKCRJAMY-PVNBLOCRSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-29(19-35-20-29)34-26-6-5-24-16-25-9-11-30(2)27(22-4-3-21-10-14-33-18-23(21)15-22)7-8-28(30)32(25)13-12-31(24,17-26)36-32/h3-4,9-10,14-16,18,26-28,34H,5-8,11-13,17,19-20H2,1-2H3/t26-,27?,28-,30?,31-,32-/m1/s1.
What are the key properties of (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 482.67 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-N-(3-methyloxetan-3-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 118202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).