N-(3-methylheptyl)-18-oxo-14-(propylamino)-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

C31H35N3O3 — CID 143457751

About N-(3-methylheptyl)-18-oxo-14-(propylamino)-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

N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 143457751) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(3-methylheptyl)-18-oxo-14-(propylamino)-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: N-(3-methylheptyl)-18-oxo-14-(propylamino)-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: 143457751
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: N-(3-methylheptyl)-18-oxo-14-(propylamino)-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: CCCCC(C)CCNC(=O)c1cn2c3c(c(NCCC)ccc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C31H35N3O3/c1-4-6-9-20(3)14-16-33-31(36)24-19-34-26-17-21-10-7-8-11-22(21)18-27(26)37-30-25(32-15-5-2)13-12-23(28(30)34)29(24)35/h7-8,10-13,17-20,32H,4-6,9,14-16H2,1-3H3,(H,33,36)
• InChIKey: LUTPAGDESAEPKV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 143457751) is N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 CCCCC(C)CCNC(=O)c1cn2c3c(c(NCCC)ccc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 LUTPAGDESAEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-6-9-20(3)14-16-33-31(36)24-19-34-26-17-21-10-7-8-11-22(21)18-27(26)37-30-25(32-15-5-2)13-12-23(28(30)34)29(24)35/h7-8,10-13,17-20,32H,4-6,9,14-16H2,1-3H3,(H,33,36).

What are the key properties of N-(3-methylheptyl)-18-oxo-14-(propylamino)-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?

N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 497.64 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylheptyl)-18-oxo-14-(propylamino)-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 143457751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).