(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C60H81N9O9S — CID 176749185

About (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 176749185) has the molecular formula C60H81N9O9S and a molecular weight of 1104.43 g/mol. Its IUPAC name is (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 176749185
• Molecular Formula: C60H81N9O9S
• Molecular Weight: 1104.43 g/mol
• Exact Mass: 1103.59
• IUPAC Name: (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)C13CC(C1)[C@@H](C)O3)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C60H81N9O9S/c1-35-39-28-60(29-39,78-35)57(72)63-51-53(67-17-21-74-22-18-67)54-62-47(33-79-54)37-8-11-48-44(26-37)46(31-58(3,4)34-76-56(71)50-38-24-41(25-38)69(64-50)55(51)70)52(68(48)19-23-75-43-12-20-77-59(5,6)30-43)45-27-42(32-61-49(45)36(2)73-7)66-15-13-65(14-16-66)40-9-10-40/h8,11,26-27,32-33,35-36,38-41,43,50-51,53,64H,9-10,12-25,28-31,34H2,1-7H3,(H,63,72)/t35-,36-,38?,39?,41?,43-,50+,51-,53+,60?/m1/s1
• InChIKey: FRJFYTBDTQTJHC-ZRXKNKPXSA-N
• XLogP: 6.84
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.43
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 176749185) is (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CO[C@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1csc(n1)[C@@H](N1CCOCC1)[C@@H](NC(=O)C13CC(C1)[C@@H](C)O3)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is FRJFYTBDTQTJHC-ZRXKNKPXSA-N. The full InChI is InChI=1S/C60H81N9O9S/c1-35-39-28-60(29-39,78-35)57(72)63-51-53(67-17-21-74-22-18-67)54-62-47(33-79-54)37-8-11-48-44(26-37)46(31-58(3,4)34-76-56(71)50-38-24-41(25-38)69(64-50)55(51)70)52(68(48)19-23-75-43-12-20-77-59(5,6)30-43)45-27-42(32-61-49(45)36(2)73-7)66-15-13-65(14-16-66)40-9-10-40/h8,11,26-27,32-33,35-36,38-41,43,50-51,53,64H,9-10,12-25,28-31,34H2,1-7H3,(H,63,72)/t35-,36-,38?,39?,41?,43-,50+,51-,53+,60?/m1/s1.

What are the key properties of (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

(3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 1104.43 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-6-morpholin-4-yl-8,14-dioxo-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]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 176749185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).