cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C61H82N9O8S+ — CID 178173234

About cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 178173234) has the molecular formula C61H82N9O8S+ and a molecular weight of 1101.45 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 178173234
• Molecular Formula: C61H82N9O8S+
• Molecular Weight: 1101.45 g/mol
• Exact Mass: 1100.60
• IUPAC Name: cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: COC(C)c1ncc(C#CC(C)N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)C(=[N+]1CCOCC1)C(NC(=O)C1C(C)C1C)C(=O)N1NC(C3CC1C3)C(O)OCC(C)(C)C2
• InChI: InChI=1S/C61H81N9O8S/c1-36(66-16-18-67(19-17-66)43-11-12-43)8-9-40-28-47(52(62-33-40)39(4)74-7)55-48-32-61(5,6)35-78-60(73)53-42-29-44(30-42)70(65-53)59(72)54(64-57(71)51-37(2)38(51)3)56(68-20-25-76-26-21-68)58-63-49(34-79-58)41-10-13-50(46(48)31-41)69(55)22-27-77-45-14-23-75-24-15-45/h10,13,28,31,33-34,36-39,42-45,51,53-54,60,65,73H,11-12,14-27,29-30,32,35H2,1-7H3/p+1
• InChIKey: KFZLCVMIVKXWLP-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 178173234) is cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is COC(C)c1ncc(C#CC(C)N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)C(=[N+]1CCOCC1)C(NC(=O)C1C(C)C1C)C(=O)N1NC(C3CC1C3)C(O)OCC(C)(C)C2.

What is the InChIKey of cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is KFZLCVMIVKXWLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H81N9O8S/c1-36(66-16-18-67(19-17-66)43-11-12-43)8-9-40-28-47(52(62-33-40)39(4)74-7)55-48-32-61(5,6)35-78-60(73)53-42-29-44(30-42)70(65-53)59(72)54(64-57(71)51-37(2)38(51)3)56(68-20-25-76-26-21-68)58-63-49(34-79-58)41-10-13-50(46(48)31-41)69(55)22-27-77-45-14-23-75-24-15-45/h10,13,28,31,33-34,36-39,42-45,51,53-54,60,65,73H,11-12,14-27,29-30,32,35H2,1-7H3/p+1.

What are the key properties of cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 1101.45 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(13S)-20-[5-[(3R)-3-(4-cyclopropylpiperazin-1-yl)but-1-ynyl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-14-hydroxy-17,17-dimethyl-6-morpholin-4-ium-4-ylidene-21-[2-(oxan-4-yloxy)ethyl]-8-oxo-15-oxa-4-thia-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 178173234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).