N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide

C25H30ClN7O4 — CID 11249510

About N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide

N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide (PubChem CID 11249510) has the molecular formula C25H30ClN7O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide.

Molecular Properties

• Compound Name: N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide
• PubChem CID: 11249510
• Molecular Formula: C25H30ClN7O4
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide
• SMILES: N#Cc1ncc2nc1OCCCCCOc1cc(NC(=O)CCNC3CCCC3)c(Cl)cc1NC(=O)N2
• InChI: InChI=1S/C25H30ClN7O4/c26-17-12-19-21(13-18(17)30-23(34)8-9-28-16-6-2-3-7-16)36-10-4-1-5-11-37-24-20(14-27)29-15-22(32-24)33-25(35)31-19/h12-13,15-16,28H,1-11H2,(H,30,34)(H2,31,32,33,35)
• InChIKey: BRVCVAVAWHAEFU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 150.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide?

The IUPAC name of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide (CID 11249510) is N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide.

What is the SMILES notation for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide?

The canonical SMILES for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide is N#Cc1ncc2nc1OCCCCCOc1cc(NC(=O)CCNC3CCCC3)c(Cl)cc1NC(=O)N2.

What is the InChIKey of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide?

The InChIKey is BRVCVAVAWHAEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O4/c26-17-12-19-21(13-18(17)30-23(34)8-9-28-16-6-2-3-7-16)36-10-4-1-5-11-37-24-20(14-27)29-15-22(32-24)33-25(35)31-19/h12-13,15-16,28H,1-11H2,(H,30,34)(H2,31,32,33,35).

What are the key properties of N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide?

N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide has a molecular weight of 528.01 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-19-cyano-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaen-8-yl)-3-(cyclopentylamino)propanamide is sourced from PubChem (CID 11249510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).