N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C42H52N6O5S — CID 176804434

About N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176804434) has the molecular formula C42H52N6O5S and a molecular weight of 752.98 g/mol. Its IUPAC name is N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176804434
• Molecular Formula: C42H52N6O5S
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.37
• IUPAC Name: N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1CC3(CC3)CC(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H52N6O5S/c1-8-47-33-12-11-26-16-28(33)29(37(47)27-10-9-15-43-36(27)25(4)52-7)18-41(5,6)22-53-40(51)31-19-42(13-14-42)21-48(46-31)39(50)30(17-34-44-32(26)20-54-34)45-38(49)35-23(2)24(35)3/h9-12,15-16,20,23-25,30-31,35,46H,8,13-14,17-19,21-22H2,1-7H3,(H,45,49)
• InChIKey: DHTNEADGVNMYGV-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 176804434) is N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C(C)C1C)C(=O)N1CC3(CC3)CC(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is DHTNEADGVNMYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O5S/c1-8-47-33-12-11-26-16-28(33)29(37(47)27-10-9-15-43-36(27)25(4)52-7)18-41(5,6)22-53-40(51)31-19-42(13-14-42)21-48(46-31)39(50)30(17-34-44-32(26)20-54-34)45-38(49)35-23(2)24(35)3/h9-12,15-16,20,23-25,30-31,35,46H,8,13-14,17-19,21-22H2,1-7H3,(H,45,49).

What are the key properties of N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 752.98 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxospiro[15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaene-11,1'-cyclopropane]-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).