14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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

C35H42N6O4 — CID 58744832

About 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 58744832) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 Name: 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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: 58744832
• Molecular Formula: C35H42N6O4
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.33
• IUPAC Name: 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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
• SMILES: CN1CCN(CCCNc2ccc3c(=O)c(C(=O)NCCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1
• InChI: InChI=1S/C35H42N6O4/c1-38-14-16-39(17-15-38)12-4-10-36-29-9-8-27-32-34(29)45-31-23-26-7-3-2-6-25(26)22-30(31)41(32)24-28(33(27)42)35(43)37-11-5-13-40-18-20-44-21-19-40/h2-3,6-9,22-24,36H,4-5,10-21H2,1H3,(H,37,43)
• InChIKey: SYXADKJGQFOOEL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 58744832) is 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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]-N-(3-morpholin-4-ylpropyl)-18-oxo-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]-N-(3-morpholin-4-ylpropyl)-18-oxo-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)NCCCN4CCOCC4)cn4c3c2Oc2cc3ccccc3cc2-4)CC1.

What is the InChIKey of 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 SYXADKJGQFOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-38-14-16-39(17-15-38)12-4-10-36-29-9-8-27-32-34(29)45-31-23-26-7-3-2-6-25(26)22-30(31)41(32)24-28(33(27)42)35(43)37-11-5-13-40-18-20-44-21-19-40/h2-3,6-9,22-24,36H,4-5,10-21H2,1H3,(H,37,43).

What are the key properties of 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 610.76 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-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 58744832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).