[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone

C27H27ClN8O3 — CID 20703436

About [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 20703436) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone
• PubChem CID: 20703436
• Molecular Formula: C27H27ClN8O3
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.19
• IUPAC Name: [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone
• SMILES: CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCN(C(=O)c5ccco5)CC4)c3cnc21
• InChI: InChI=1S/C27H27ClN8O3/c1-3-36-25-19(16-31-36)23-18(15-30-25)26(34-8-10-35(11-9-34)27(37)22-5-4-12-39-22)33-32-24(23)29-14-17-6-7-21(38-2)20(28)13-17/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,29,32)
• InChIKey: DJFNOCXHZVYOTB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The IUPAC name of [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 20703436) is [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone.

What is the SMILES notation for [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The canonical SMILES for [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCN(C(=O)c5ccco5)CC4)c3cnc21.

What is the InChIKey of [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone?

The InChIKey is DJFNOCXHZVYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-3-36-25-19(16-31-36)23-18(15-30-25)26(34-8-10-35(11-9-34)27(37)22-5-4-12-39-22)33-32-24(23)29-14-17-6-7-21(38-2)20(28)13-17/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,29,32).

What are the key properties of [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone?

[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 547.02 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 20703436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).