14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

C34H40N6O3 — CID 58744429

IUPAC14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN1CCN(CCCNc2ccc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1
InChIInChI=1S/C34H40N6O3/c1-37-17-19-39(20-18-37)15-6-11-35-28-10-9-26-31-33(28)43-30-22-25-8-3-2-7-24(25)21-29(30)40(31)23-27(32(26)41)34(42)36-12-16-38-13-4-5-14-38/h2-3,7-10,21-23,35H,4-6,11-20H2,1H3,(H,36,42)
InChIKeyJYQWURQLDQCLKI-UHFFFAOYSA-N
MW580.73 g/mol
LogP4.12
Rot. Bonds9

About 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (PubChem CID 58744429) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.

Molecular Properties

Compound Name14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
PubChem CID58744429
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC Name14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN1CCN(CCCNc2ccc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1
InChIInChI=1S/C34H40N6O3/c1-37-17-19-39(20-18-37)15-6-11-35-28-10-9-26-31-33(28)43-30-22-25-8-3-2-7-24(25)21-29(30)40(31)23-27(32(26)41)34(42)36-12-16-38-13-4-5-14-38/h2-3,7-10,21-23,35H,4-6,11-20H2,1H3,(H,36,42)
InChIKeyJYQWURQLDQCLKI-UHFFFAOYSA-N
XLogP4.12
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The IUPAC name of 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (CID 58744429) is 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.
What is the SMILES notation for 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The canonical SMILES for 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is CN1CCN(CCCNc2ccc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1.
What is the InChIKey of 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The InChIKey is JYQWURQLDQCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-37-17-19-39(20-18-37)15-6-11-35-28-10-9-26-31-33(28)43-30-22-25-8-3-2-7-24(25)21-29(30)40(31)23-27(32(26)41)34(42)36-12-16-38-13-4-5-14-38/h2-3,7-10,21-23,35H,4-6,11-20H2,1H3,(H,36,42).
What are the key properties of 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is sourced from PubChem (CID 58744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).