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

C30H35NO — CID 145187100

IUPAC7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC1(C)CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H35NO/c1-27(2)11-8-23-17-24-9-12-28(3)25(21-5-4-20-10-15-31-18-22(20)16-21)6-7-26(28)30(24)14-13-29(23,19-27)32-30/h4-5,9-10,15-18,25-26H,6-8,11-14,19H2,1-3H3/t25?,26-,28?,29-,30-/m1/s1
InChIKeyHHLDIPCZYIPARO-RZTGDSPZSA-N
MW425.62 g/mol
LogP7.50
Rot. Bonds1

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

7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 145187100) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is 7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

Compound Name7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
PubChem CID145187100
Molecular FormulaC30H35NO
Molecular Weight425.62 g/mol
Exact Mass425.27
IUPAC Name7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
SMILESCC1(C)CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H35NO/c1-27(2)11-8-23-17-24-9-12-28(3)25(21-5-4-20-10-15-31-18-22(20)16-21)6-7-26(28)30(24)14-13-29(23,19-27)32-30/h4-5,9-10,15-18,25-26H,6-8,11-14,19H2,1-3H3/t25?,26-,28?,29-,30-/m1/s1
InChIKeyHHLDIPCZYIPARO-RZTGDSPZSA-N
XLogP7.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[(1S,2R,16R)-6,14,14-trimethyl-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,16R)-6,14,14-trimethyl-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,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 145187100) is 7-[(1S,2R,16R)-6,14,14-trimethyl-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,16R)-6,14,14-trimethyl-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,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC1(C)CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of 7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
The InChIKey is HHLDIPCZYIPARO-RZTGDSPZSA-N. The full InChI is InChI=1S/C30H35NO/c1-27(2)11-8-23-17-24-9-12-28(3)25(21-5-4-20-10-15-31-18-22(20)16-21)6-7-26(28)30(24)14-13-29(23,19-27)32-30/h4-5,9-10,15-18,25-26H,6-8,11-14,19H2,1-3H3/t25?,26-,28?,29-,30-/m1/s1.
What are the key properties of 7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?
7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 425.62 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,16R)-6,14,14-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 145187100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).