(3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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

C30H32N6O6 — CID 135087677

About (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 135087677) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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: 135087677
• Molecular Formula: C30H32N6O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.24
• IUPAC Name: (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3nc(N)nc4c3CCCC4)C[C@@H]1NC2=O
• InChI: InChI=1S/C30H32N6O6/c1-40-23-11-8-18-12-24(23)41-16-26(37)32-13-17-6-9-19(10-7-17)42-25-15-36(14-22(25)33-28(18)38)29(39)27-20-4-2-3-5-21(20)34-30(31)35-27/h6-12,22,25H,2-5,13-16H2,1H3,(H,32,37)(H,33,38)(H2,31,34,35)/t22-,25-/m0/s1
• InChIKey: IVGLLFWPGXQSRI-DHLKQENFSA-N
• XLogP: 1.66
• TPSA: 158.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 135087677) is (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3nc(N)nc4c3CCCC4)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 IVGLLFWPGXQSRI-DHLKQENFSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-40-23-11-8-18-12-24(23)41-16-26(37)32-13-17-6-9-19(10-7-17)42-25-15-36(14-22(25)33-28(18)38)29(39)27-20-4-2-3-5-21(20)34-30(31)35-27/h6-12,22,25H,2-5,13-16H2,1H3,(H,32,37)(H,33,38)(H2,31,34,35)/t22-,25-/m0/s1.

What are the key properties of (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-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 135087677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).