(3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide

C50H66N8O6 — CID 164726391

About (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide

(3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide (PubChem CID 164726391) has the molecular formula C50H66N8O6 and a molecular weight of 875.13 g/mol. Its IUPAC name is (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide
• PubChem CID: 164726391
• Molecular Formula: C50H66N8O6
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.51
• IUPAC Name: (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H]1CCCN(C(C)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H66N8O6/c1-8-57-44-17-16-36-26-39(44)41(46(57)40-27-38(29-51-45(40)32(2)63-7)55-22-20-54(6)21-23-55)28-50(4,5)31-64-49(62)42-15-11-19-58(53-42)48(61)43(25-34-12-9-13-35(36)24-34)52-47(60)37-14-10-18-56(30-37)33(3)59/h9,12-13,16-17,24,26-27,29,32,37,42-43,53H,8,10-11,14-15,18-23,25,28,30-31H2,1-7H3,(H,52,60)/t32-,37+,42-,43-/m0/s1
• InChIKey: KHPASRQJVYULKY-UFESXRRLSA-N
• XLogP: 5.76
• TPSA: 141.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide (CID 164726391) is (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@@H]1CCCN(C(C)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide?

The InChIKey is KHPASRQJVYULKY-UFESXRRLSA-N. The full InChI is InChI=1S/C50H66N8O6/c1-8-57-44-17-16-36-26-39(44)41(46(57)40-27-38(29-51-45(40)32(2)63-7)55-22-20-54(6)21-23-55)28-50(4,5)31-64-49(62)42-15-11-19-58(53-42)48(61)43(25-34-12-9-13-35(36)24-34)52-47(60)37-14-10-18-56(30-37)33(3)59/h9,12-13,16-17,24,26-27,29,32,37,42-43,53H,8,10-11,14-15,18-23,25,28,30-31H2,1-7H3,(H,52,60)/t32-,37+,42-,43-/m0/s1.

What are the key properties of (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide?

(3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide has a molecular weight of 875.13 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-acetyl-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164726391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).