(3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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

C32H39N5O5 — CID 138381377

About (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 138381377) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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: 138381377
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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: CC(C)Cn1cncc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
• InChI: InChI=1S/C32H39N5O5/c1-21(2)14-37-20-33-13-25(37)15-36-16-29-30(17-36)42-26-7-5-22(6-8-26)12-34-31(38)19-41-28-10-24(32(39)35-29)9-27(11-28)40-18-23-3-4-23/h5-11,13,20-21,23,29-30H,3-4,12,14-19H2,1-2H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1
• InChIKey: PQOQXYBDBDUUCD-KYJUHHDHSA-N
• XLogP: 3.40
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 138381377) is (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 CC(C)Cn1cncc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.

What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 PQOQXYBDBDUUCD-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-21(2)14-37-20-33-13-25(37)15-36-16-29-30(17-36)42-26-7-5-22(6-8-26)12-34-31(38)19-41-28-10-24(32(39)35-29)9-27(11-28)40-18-23-3-4-23/h5-11,13,20-21,23,29-30H,3-4,12,14-19H2,1-2H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1.

What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 573.69 g/mol, XLogP of 3.40, 7 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-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-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 138381377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).