(3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C30H30ClN3O7 — CID 164690292

About (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164690292) has the molecular formula C30H30ClN3O7 and a molecular weight of 580.04 g/mol. Its IUPAC name is (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 164690292
• Molecular Formula: C30H30ClN3O7
• Molecular Weight: 580.04 g/mol
• Exact Mass: 579.18
• IUPAC Name: (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3ccc(C)c(Cl)c3)C[C@@H]1NC2=O
• InChI: InChI=1S/C30H30ClN3O7/c1-17-4-6-20(11-21(17)31)30(37)34-14-22-27(15-34)41-24-8-5-18(10-25(24)39-3)13-32-28(35)16-40-26-12-19(29(36)33-22)7-9-23(26)38-2/h4-12,22,27H,13-16H2,1-3H3,(H,32,35)(H,33,36)/t22-,27-/m0/s1
• InChIKey: SMCMLSFTVXNBOU-CUNXSJBXSA-N
• XLogP: 3.38
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.04
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164690292) is (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3ccc(C)c(Cl)c3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is SMCMLSFTVXNBOU-CUNXSJBXSA-N. The full InChI is InChI=1S/C30H30ClN3O7/c1-17-4-6-20(11-21(17)31)30(37)34-14-22-27(15-34)41-24-8-5-18(10-25(24)39-3)13-32-28(35)16-40-26-12-19(29(36)33-22)7-9-23(26)38-2/h4-12,22,27H,13-16H2,1-3H3,(H,32,35)(H,33,36)/t22-,27-/m0/s1.

What are the key properties of (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 580.04 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(3-chloro-4-methylbenzoyl)-13,22-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164690292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).