(3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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

C33H33N3O8 — CID 137338873

About (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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 137338873) has the molecular formula C33H33N3O8 and a molecular weight of 599.64 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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: 137338873
• Molecular Formula: C33H33N3O8
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.23
• IUPAC Name: (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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: O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)OCCO4)C[C@@H]2Oc2ccc(cc2)CN1
• InChI: InChI=1S/C33H33N3O8/c37-31-19-43-26-12-23(11-25(14-26)42-18-21-1-2-21)32(38)35-27-16-36(17-30(27)44-24-6-3-20(4-7-24)15-34-31)33(39)22-5-8-28-29(13-22)41-10-9-40-28/h3-8,11-14,21,27,30H,1-2,9-10,15-19H2,(H,34,37)(H,35,38)/t27-,30-/m0/s1
• InChIKey: MWZIBULNJDTZEO-FIBWVYCGSA-N
• XLogP: 2.96
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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 137338873) is (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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 O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)OCCO4)C[C@@H]2Oc2ccc(cc2)CN1.

What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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 MWZIBULNJDTZEO-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H33N3O8/c37-31-19-43-26-12-23(11-25(14-26)42-18-21-1-2-21)32(38)35-27-16-36(17-30(27)44-24-6-3-20(4-7-24)15-34-31)33(39)22-5-8-28-29(13-22)41-10-9-40-28/h3-8,11-14,21,27,30H,1-2,9-10,15-19H2,(H,34,37)(H,35,38)/t27-,30-/m0/s1.

What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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-(2,3-dihydro-1,4-benzodioxine-6-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 599.64 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-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 137338873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).