[(1S,2R,6R,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-methylcarbamate

C30H34N2O3 — CID 139294313

IUPAC[(1S,2R,6R,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-methylcarbamate
SMILESCNC(=O)OC1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H34N2O3/c1-28-11-9-23-16-22-5-6-24(34-27(33)31-2)17-29(22)12-13-30(23,35-29)26(28)8-7-25(28)20-4-3-19-10-14-32-18-21(19)15-20/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3,(H,31,33)/t24?,25?,26-,28-,29-,30-/m1/s1
InChIKeyNTFSSBGPNLZLSG-VTTVUIJBSA-N
MW470.61 g/mol
LogP6.20
Rot. Bonds2

About [(1S,2R,6R,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-methylcarbamate

[(1S,2R,6R,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-methylcarbamate (PubChem CID 139294313) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1S,2R,6R,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-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,6R,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-methylcarbamate
PubChem CID139294313
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name[(1S,2R,6R,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-methylcarbamate
SMILESCNC(=O)OC1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H34N2O3/c1-28-11-9-23-16-22-5-6-24(34-27(33)31-2)17-29(22)12-13-30(23,35-29)26(28)8-7-25(28)20-4-3-19-10-14-32-18-21(19)15-20/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3,(H,31,33)/t24?,25?,26-,28-,29-,30-/m1/s1
InChIKeyNTFSSBGPNLZLSG-VTTVUIJBSA-N
XLogP6.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,6R,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-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,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-methylcarbamate?
The IUPAC name of [(1S,2R,6R,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-methylcarbamate (CID 139294313) is [(1S,2R,6R,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-methylcarbamate.
What is the SMILES notation for [(1S,2R,6R,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-methylcarbamate?
The canonical SMILES for [(1S,2R,6R,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-methylcarbamate is CNC(=O)OC1CCC2=CC3=CC[C@]4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of [(1S,2R,6R,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-methylcarbamate?
The InChIKey is NTFSSBGPNLZLSG-VTTVUIJBSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-28-11-9-23-16-22-5-6-24(34-27(33)31-2)17-29(22)12-13-30(23,35-29)26(28)8-7-25(28)20-4-3-19-10-14-32-18-21(19)15-20/h3-4,9-10,14-16,18,24-26H,5-8,11-13,17H2,1-2H3,(H,31,33)/t24?,25?,26-,28-,29-,30-/m1/s1.
What are the key properties of [(1S,2R,6R,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-methylcarbamate?
[(1S,2R,6R,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-methylcarbamate has a molecular weight of 470.61 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,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-methylcarbamate is sourced from PubChem (CID 139294313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).