(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H27N3O2 — CID 118730949

IUPAC(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCN1CCN(CC#CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)CC1
InChIInChI=1S/C27H27N3O2/c1-28-14-16-29(17-15-28)12-6-7-13-30-26(31)24-22-18-8-2-3-9-19(18)23(25(24)27(30)32)21-11-5-4-10-20(21)22/h2-5,8-11,22-25H,12-17H2,1H3/t22?,23?,24-,25+
InChIKeyJXQJUOWYGMKRNN-XIGIHCPSSA-N
MW425.53 g/mol
LogP2.13
Rot. Bonds2

About (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 118730949) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID118730949
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCN1CCN(CC#CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)CC1
InChIInChI=1S/C27H27N3O2/c1-28-14-16-29(17-15-28)12-6-7-13-30-26(31)24-22-18-8-2-3-9-19(18)23(25(24)27(30)32)21-11-5-4-10-20(21)22/h2-5,8-11,22-25H,12-17H2,1H3/t22?,23?,24-,25+
InChIKeyJXQJUOWYGMKRNN-XIGIHCPSSA-N
XLogP2.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione 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 (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 118730949) is (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CN1CCN(CC#CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)CC1.
What is the InChIKey of (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JXQJUOWYGMKRNN-XIGIHCPSSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-28-14-16-29(17-15-28)12-6-7-13-30-26(31)24-22-18-8-2-3-9-19(18)23(25(24)27(30)32)21-11-5-4-10-20(21)22/h2-5,8-11,22-25H,12-17H2,1H3/t22?,23?,24-,25+.
What are the key properties of (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 425.53 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 118730949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).