7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C29H33NO — CID 139294076

IUPAC7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESC[C@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C29H33NO/c1-19-3-6-23-16-24-9-11-27(2)25(21-5-4-20-10-14-30-18-22(20)15-21)7-8-26(27)29(24)13-12-28(23,17-19)31-29/h4-5,9-10,14-16,18-19,25-26H,3,6-8,11-13,17H2,1-2H3/t19-,25?,26+,27?,28+,29+/m0/s1
InChIKeyIHQZMGYXROUATH-MPHDOVDXSA-N
MW411.59 g/mol
LogP7.11
Rot. Bonds1

About 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 139294076) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

Compound Name7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID139294076
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESC[C@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C29H33NO/c1-19-3-6-23-16-24-9-11-27(2)25(21-5-4-20-10-14-30-18-22(20)15-21)7-8-26(27)29(24)13-12-28(23,17-19)31-29/h4-5,9-10,14-16,18-19,25-26H,3,6-8,11-13,17H2,1-2H3/t19-,25?,26+,27?,28+,29+/m0/s1
InChIKeyIHQZMGYXROUATH-MPHDOVDXSA-N
XLogP7.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The IUPAC name of 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 139294076) is 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.
What is the SMILES notation for 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The canonical SMILES for 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is C[C@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The InChIKey is IHQZMGYXROUATH-MPHDOVDXSA-N. The full InChI is InChI=1S/C29H33NO/c1-19-3-6-23-16-24-9-11-27(2)25(21-5-4-20-10-14-30-18-22(20)15-21)7-8-26(27)29(24)13-12-28(23,17-19)31-29/h4-5,9-10,14-16,18-19,25-26H,3,6-8,11-13,17H2,1-2H3/t19-,25?,26+,27?,28+,29+/m0/s1.
What are the key properties of 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 411.59 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 139294076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).