(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

C35H45N7O3S — CID 156639215

About (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (PubChem CID 156639215) has the molecular formula C35H45N7O3S and a molecular weight of 643.86 g/mol. Its IUPAC name is (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.

Molecular Properties

• Compound Name: (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
• PubChem CID: 156639215
• Molecular Formula: C35H45N7O3S
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.33
• IUPAC Name: (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
• SMILES: CC(C)(C)c1ccc2c(n1)N1CC3(CC3C[C@H](c3cccc(C4CCNCC4)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/C35H45N7O3S/c1-33(2,3)28-13-12-24-31(39-28)42-21-35(20-34(42,4)5)19-23(35)18-27(26-9-6-8-25(37-26)22-14-16-36-17-15-22)38-29-10-7-11-30(40-29)46(44,45)41-32(24)43/h6-13,22-23,27,36H,14-21H2,1-5H3,(H,38,40)(H,41,43)/t23?,27-,35?/m1/s1
• InChIKey: BTTAHFVVHJTREO-IXUVTKPTSA-N
• XLogP: 5.31
• TPSA: 129.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?

The IUPAC name of (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (CID 156639215) is (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.

What is the SMILES notation for (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?

The canonical SMILES for (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is CC(C)(C)c1ccc2c(n1)N1CC3(CC3C[C@H](c3cccc(C4CCNCC4)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?

The InChIKey is BTTAHFVVHJTREO-IXUVTKPTSA-N. The full InChI is InChI=1S/C35H45N7O3S/c1-33(2,3)28-13-12-24-31(39-28)42-21-35(20-34(42,4)5)19-23(35)18-27(26-9-6-8-25(37-26)22-14-16-36-17-15-22)38-29-10-7-11-30(40-29)46(44,45)41-32(24)43/h6-13,22-23,27,36H,14-21H2,1-5H3,(H,38,40)(H,41,43)/t23?,27-,35?/m1/s1.

What are the key properties of (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?

(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one has a molecular weight of 643.86 g/mol, XLogP of 5.31, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is sourced from PubChem (CID 156639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).