2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline

C33H45N3O — CID 134506410

IUPAC2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN([C@H]2CCC3=CC4=CC[C@]5(C)[C@@H](N6CCc7ccccc7C6)CC[C@H]5C45CC[C@]3(C2)O5)CC1
InChIInChI=1S/C33H45N3O/c1-31-13-11-27-21-26-7-8-28(35-19-17-34(2)18-20-35)22-32(26)14-15-33(27,37-32)29(31)9-10-30(31)36-16-12-24-5-3-4-6-25(24)23-36/h3-6,11,21,28-30H,7-10,12-20,22-23H2,1-2H3/t28-,29+,30-,31-,32+,33?/m0/s1
InChIKeyANOPFVQVXIIOAY-INBFCXBMSA-N
MW499.74 g/mol
LogP5.19
Rot. Bonds2

About 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline

2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134506410) has the molecular formula C33H45N3O and a molecular weight of 499.74 g/mol. Its IUPAC name is 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID134506410
Molecular FormulaC33H45N3O
Molecular Weight499.74 g/mol
Exact Mass499.36
IUPAC Name2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESCN1CCN([C@H]2CCC3=CC4=CC[C@]5(C)[C@@H](N6CCc7ccccc7C6)CC[C@H]5C45CC[C@]3(C2)O5)CC1
InChIInChI=1S/C33H45N3O/c1-31-13-11-27-21-26-7-8-28(35-19-17-34(2)18-20-35)22-32(26)14-15-33(27,37-32)29(31)9-10-30(31)36-16-12-24-5-3-4-6-25(24)23-36/h3-6,11,21,28-30H,7-10,12-20,22-23H2,1-2H3/t28-,29+,30-,31-,32+,33?/m0/s1
InChIKeyANOPFVQVXIIOAY-INBFCXBMSA-N
XLogP5.19
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline (CID 134506410) is 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline is CN1CCN([C@H]2CCC3=CC4=CC[C@]5(C)[C@@H](N6CCc7ccccc7C6)CC[C@H]5C45CC[C@]3(C2)O5)CC1.
What is the InChIKey of 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ANOPFVQVXIIOAY-INBFCXBMSA-N. The full InChI is InChI=1S/C33H45N3O/c1-31-13-11-27-21-26-7-8-28(35-19-17-34(2)18-20-35)22-32(26)14-15-33(27,37-32)29(31)9-10-30(31)36-16-12-24-5-3-4-6-25(24)23-36/h3-6,11,21,28-30H,7-10,12-20,22-23H2,1-2H3/t28-,29+,30-,31-,32+,33?/m0/s1.
What are the key properties of 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline?
2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 499.74 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S,14S,16R)-6-methyl-14-(4-methylpiperazin-1-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134506410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).