(3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C31H32N4O7 — CID 137342022

About (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 137342022) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 137342022
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: Cc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)c(=O)[nH]1
• InChI: InChI=1S/C31H32N4O7/c1-18-2-9-25(30(38)33-18)31(39)35-14-26-27(15-35)42-22-7-5-19(6-8-22)13-32-28(36)17-41-24-11-21(29(37)34-26)10-23(12-24)40-16-20-3-4-20/h2,5-12,20,26-27H,3-4,13-17H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t26-,27-/m0/s1
• InChIKey: KSONUTHRPDJDNF-SVBPBHIXSA-N
• XLogP: 2.18
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 137342022) is (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is Cc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)c(=O)[nH]1.

What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is KSONUTHRPDJDNF-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-18-2-9-25(30(38)33-18)31(39)35-14-26-27(15-35)42-22-7-5-19(6-8-22)13-32-28(36)17-41-24-11-21(29(37)34-26)10-23(12-24)40-16-20-3-4-20/h2,5-12,20,26-27H,3-4,13-17H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t26-,27-/m0/s1.

What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 572.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 137342022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).