(15R,19S)-17-[4-(4-phenylpiperazin-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

C32H29N3O2 — CID 118730950

IUPAC(15R,19S)-17-[4-(4-phenylpiperazin-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
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CC#CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H29N3O2/c36-31-29-27-23-12-4-5-13-24(23)28(26-15-7-6-14-25(26)27)30(29)32(37)35(31)17-9-8-16-33-18-20-34(21-19-33)22-10-2-1-3-11-22/h1-7,10-15,27-30H,16-21H2/t27?,28?,29-,30+
InChIKeyLEHZOACPZOHACI-QYVRTBTHSA-N
MW487.60 g/mol
LogP3.70
Rot. Bonds3

About (15R,19S)-17-[4-(4-phenylpiperazin-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

(15R,19S)-17-[4-(4-phenylpiperazin-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 118730950) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is (15R,19S)-17-[4-(4-phenylpiperazin-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(15R,19S)-17-[4-(4-phenylpiperazin-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 CID118730950
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Name(15R,19S)-17-[4-(4-phenylpiperazin-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
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CC#CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H29N3O2/c36-31-29-27-23-12-4-5-13-24(23)28(26-15-7-6-14-25(26)27)30(29)32(37)35(31)17-9-8-16-33-18-20-34(21-19-33)22-10-2-1-3-11-22/h1-7,10-15,27-30H,16-21H2/t27?,28?,29-,30+
InChIKeyLEHZOACPZOHACI-QYVRTBTHSA-N
XLogP3.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.70
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 (15R,19S)-17-[4-(4-phenylpiperazin-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

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Related Compounds

17-Phenyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
CID 3094929
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
1-[1-(2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)piperidin-4-yl]-3H-indol-2-one
CID 49843739
2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-isoindole-1,3-dione
CID 14162477
2-[6-(4-Phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
CID 164610562
5-[(4-benzylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 1263068
2-[5-(4-Phenyl-piperazin-1-yl)-pentyl]-isoindole-1,3-dione
CID 14162476
Adamantan-2-yl-(2,3-dihydro-indol-1-yl)-methanone
CID 71559641
1-[1-[(3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-yl]-3H-indol-2-one
CID 73350483
2-[[4-[2-(4-Phenylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469698
2-[[4-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469755

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-[4-(4-phenylpiperazin-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 (15R,19S)-17-[4-(4-phenylpiperazin-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 118730950) is (15R,19S)-17-[4-(4-phenylpiperazin-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 (15R,19S)-17-[4-(4-phenylpiperazin-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 (15R,19S)-17-[4-(4-phenylpiperazin-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 O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CC#CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of (15R,19S)-17-[4-(4-phenylpiperazin-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 LEHZOACPZOHACI-QYVRTBTHSA-N. The full InChI is InChI=1S/C32H29N3O2/c36-31-29-27-23-12-4-5-13-24(23)28(26-15-7-6-14-25(26)27)30(29)32(37)35(31)17-9-8-16-33-18-20-34(21-19-33)22-10-2-1-3-11-22/h1-7,10-15,27-30H,16-21H2/t27?,28?,29-,30+.
What are the key properties of (15R,19S)-17-[4-(4-phenylpiperazin-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?
(15R,19S)-17-[4-(4-phenylpiperazin-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 487.60 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19S)-17-[4-(4-phenylpiperazin-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 118730950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).