(14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione

C44H56N6O4S — CID 166115800

About (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione

(14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione (PubChem CID 166115800) has the molecular formula C44H56N6O4S and a molecular weight of 765.04 g/mol. Its IUPAC name is (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione.

Molecular Properties

• Compound Name: (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione
• PubChem CID: 166115800
• Molecular Formula: C44H56N6O4S
• Molecular Weight: 765.04 g/mol
• Exact Mass: 764.41
• IUPAC Name: (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)CC1(CSC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H56N6O4S/c1-7-49-38-14-13-32-21-34(38)36(40(49)35-22-33(25-45-39(35)29(2)53-6)48-18-16-47(5)17-19-48)24-43(3,4)26-54-41(51)37-12-9-15-50(46-37)42(52)44(27-55-28-44)23-30-10-8-11-31(32)20-30/h8,10-11,13-14,20-22,25,29,37,46H,7,9,12,15-19,23-24,26-28H2,1-6H3/t29-,37-/m0/s1
• InChIKey: NWNPNQCBLXQVLN-WLMPYFOXSA-N
• XLogP: 6.75
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.04
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione?

The IUPAC name of (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione (CID 166115800) is (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione.

What is the SMILES notation for (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione?

The canonical SMILES for (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)CC1(CSC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione?

The InChIKey is NWNPNQCBLXQVLN-WLMPYFOXSA-N. The full InChI is InChI=1S/C44H56N6O4S/c1-7-49-38-14-13-32-21-34(38)36(40(49)35-22-33(25-45-39(35)29(2)53-6)48-18-16-47(5)17-19-48)24-43(3,4)26-54-41(51)37-12-9-15-50(46-37)42(52)44(27-55-28-44)23-30-10-8-11-31(32)20-30/h8,10-11,13-14,20-22,25,29,37,46H,7,9,12,15-19,23-24,26-28H2,1-6H3/t29-,37-/m0/s1.

What are the key properties of (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione?

(14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione has a molecular weight of 765.04 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethylspiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,3'-thietane]-9,15-dione is sourced from PubChem (CID 166115800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).