(3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C60H81N9O9S — CID 176750012

About (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide

(3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 176750012) has the molecular formula C60H81N9O9S and a molecular weight of 1104.43 g/mol. Its IUPAC name is (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 176750012
• Molecular Formula: C60H81N9O9S
• Molecular Weight: 1104.43 g/mol
• Exact Mass: 1103.59
• IUPAC Name: (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCC3(CCOC3)C1)[C@H](NC(=O)C13CC(C1)[C@H](C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C60H81N9O9S/c1-37-40-29-60(30-40,78-37)57(72)63-51-53(67-17-14-59(34-67)15-25-75-36-59)54-62-48(33-79-54)39-8-11-49-44(27-39)46(31-58(3,4)35-77-56(71)47-7-6-16-69(64-47)55(51)70)52(68(49)22-26-76-43-12-23-74-24-13-43)45-28-42(32-61-50(45)38(2)73-5)66-20-18-65(19-21-66)41-9-10-41/h8,11,27-28,32-33,37-38,40-41,43,47,51,53,64H,6-7,9-10,12-26,29-31,34-36H2,1-5H3,(H,63,72)/t37-,38-,40?,47-,51-,53-,59?,60?/m0/s1
• InChIKey: MKLHOYGXZUYFGL-VJFCAOTPSA-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 (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 176750012) is (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCOC1CCOCC1)-c1csc(n1)[C@@H](N1CCC3(CCOC3)C1)[C@H](NC(=O)C13CC(C1)[C@H](C)O3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is MKLHOYGXZUYFGL-VJFCAOTPSA-N. The full InChI is InChI=1S/C60H81N9O9S/c1-37-40-29-60(30-40,78-37)57(72)63-51-53(67-17-14-59(34-67)15-25-75-36-59)54-62-48(33-79-54)39-8-11-49-44(27-39)46(31-58(3,4)35-77-56(71)47-7-6-16-69(64-47)55(51)70)52(68(49)22-26-76-43-12-23-74-24-13-43)45-28-42(32-61-50(45)38(2)73-5)66-20-18-65(19-21-66)41-9-10-41/h8,11,27-28,32-33,37-38,40-41,43,47,51,53,64H,6-7,9-10,12-26,29-31,34-36H2,1-5H3,(H,63,72)/t37-,38-,40?,47-,51-,53-,59?,60?/m0/s1.

What are the key properties of (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide?

(3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-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 (3S)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-21-[2-(oxan-4-yloxy)ethyl]-8,14-dioxo-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-hexaen-7-yl]-3-methyl-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 176750012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).