(3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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

C34H42N4O8 — CID 137340884

About (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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 137340884) has the molecular formula C34H42N4O8 and a molecular weight of 634.73 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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: 137340884
• Molecular Formula: C34H42N4O8
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.30
• IUPAC Name: (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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: CCOCC(=O)N1CCC(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)CC1
• InChI: InChI=1S/C34H42N4O8/c1-2-43-21-32(40)37-11-9-24(10-12-37)34(42)38-17-29-30(18-38)46-26-7-5-22(6-8-26)16-35-31(39)20-45-28-14-25(33(41)36-29)13-27(15-28)44-19-23-3-4-23/h5-8,13-15,23-24,29-30H,2-4,9-12,16-21H2,1H3,(H,35,39)(H,36,41)/t29-,30-/m0/s1
• InChIKey: PTROGCOWGMKBEL-KYJUHHDHSA-N
• XLogP: 2.15
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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 137340884) is (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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 CCOCC(=O)N1CCC(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)CC1.

What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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 PTROGCOWGMKBEL-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H42N4O8/c1-2-43-21-32(40)37-11-9-24(10-12-37)34(42)38-17-29-30(18-38)46-26-7-5-22(6-8-26)16-35-31(39)20-45-28-14-25(33(41)36-29)13-27(15-28)44-19-23-3-4-23/h5-8,13-15,23-24,29-30H,2-4,9-12,16-21H2,1H3,(H,35,39)(H,36,41)/t29-,30-/m0/s1.

What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-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-[1-(2-ethoxyacetyl)piperidine-4-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 634.73 g/mol, XLogP of 2.15, 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-[1-(2-ethoxyacetyl)piperidine-4-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 137340884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).