(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate

C37H47N5O5S — CID 163244663

IUPAC(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)N(Cc1ccc(OC3CCCC3)cn1)[C@H](CC(C)(C)C)CO2.O.[H][H]
InChIInChI=1S/C37H43N5O4S.H2O.H2/c1-24-10-8-11-25(2)34(24)32-19-33-40-36(39-32)41-47(44)31-15-9-12-26(18-31)35(43)42(28(23-45-33)20-37(3,4)5)22-27-16-17-30(21-38-27)46-29-13-6-7-14-29;;/h8-12,15-19,21,28-29H,6-7,13-14,20,22-23H2,1-5H3,(H,39,40,41);1H2;1H/t28-,47?;;/m1../s1
InChIKeyIZPCQBNAQWYAEA-JSIXZBMRSA-N
MW673.88 g/mol
LogP6.87
Rot. Bonds6

About (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate

(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate (PubChem CID 163244663) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate
PubChem CID163244663
Molecular FormulaC37H47N5O5S
Molecular Weight673.88 g/mol
Exact Mass673.33
IUPAC Name(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)N(Cc1ccc(OC3CCCC3)cn1)[C@H](CC(C)(C)C)CO2.O.[H][H]
InChIInChI=1S/C37H43N5O4S.H2O.H2/c1-24-10-8-11-25(2)34(24)32-19-33-40-36(39-32)41-47(44)31-15-9-12-26(18-31)35(43)42(28(23-45-33)20-37(3,4)5)22-27-16-17-30(21-38-27)46-29-13-6-7-14-29;;/h8-12,15-19,21,28-29H,6-7,13-14,20,22-23H2,1-5H3,(H,39,40,41);1H2;1H/t28-,47?;;/m1../s1
InChIKeyIZPCQBNAQWYAEA-JSIXZBMRSA-N
XLogP6.87
TPSA138.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate?
The IUPAC name of (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate (CID 163244663) is (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate.
What is the SMILES notation for (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate?
The canonical SMILES for (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)N(Cc1ccc(OC3CCCC3)cn1)[C@H](CC(C)(C)C)CO2.O.[H][H].
What is the InChIKey of (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate?
The InChIKey is IZPCQBNAQWYAEA-JSIXZBMRSA-N. The full InChI is InChI=1S/C37H43N5O4S.H2O.H2/c1-24-10-8-11-25(2)34(24)32-19-33-40-36(39-32)41-47(44)31-15-9-12-26(18-31)35(43)42(28(23-45-33)20-37(3,4)5)22-27-16-17-30(21-38-27)46-29-13-6-7-14-29;;/h8-12,15-19,21,28-29H,6-7,13-14,20,22-23H2,1-5H3,(H,39,40,41);1H2;1H/t28-,47?;;/m1../s1.
What are the key properties of (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate?
(11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate has a molecular weight of 673.88 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[(5-cyclopentyloxy-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen;hydrate is sourced from PubChem (CID 163244663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).