3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

C27H29ClN4O5 — CID 169410590

About 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (PubChem CID 169410590) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

Molecular Properties

• Compound Name: 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• PubChem CID: 169410590
• Molecular Formula: C27H29ClN4O5
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• SMILES: COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CCn1cc(Cl)cn1)CC3
• InChI: InChI=1S/C27H29ClN4O5/c1-35-23-14-22-18-6-10-32(26(34)7-9-31-16-20(28)15-30-31)27(22)19-4-2-5-21(12-19)36-11-3-8-29-25(33)17-37-24(23)13-18/h2,4-5,12-16,27H,3,6-11,17H2,1H3,(H,29,33)
• InChIKey: VHBNGOUPQFSEOJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The IUPAC name of 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (CID 169410590) is 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

What is the SMILES notation for 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The canonical SMILES for 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)CCn1cc(Cl)cn1)CC3.

What is the InChIKey of 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The InChIKey is VHBNGOUPQFSEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-35-23-14-22-18-6-10-32(26(34)7-9-31-16-20(28)15-30-31)27(22)19-4-2-5-21(12-19)36-11-3-8-29-25(33)17-37-24(23)13-18/h2,4-5,12-16,27H,3,6-11,17H2,1H3,(H,29,33).

What are the key properties of 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one has a molecular weight of 525.01 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is sourced from PubChem (CID 169410590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).