4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol

C26H34N4OS — CID 136640169

IUPAC4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
SMILESCCn1nc(-c2ccccn2)c2c1N[C@@H](C)CS[C@H]2c1ccc(CCC(C)(C)O)cc1C
InChIInChI=1S/C26H34N4OS/c1-6-30-25-22(23(29-30)21-9-7-8-14-27-21)24(32-16-18(3)28-25)20-11-10-19(15-17(20)2)12-13-26(4,5)31/h7-11,14-15,18,24,28,31H,6,12-13,16H2,1-5H3/t18-,24-/m0/s1
InChIKeyJUECVSVUCFUTBS-UUOWRZLLSA-N
MW450.65 g/mol
LogP5.61
Rot. Bonds6

About 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol

4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol (PubChem CID 136640169) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
PubChem CID136640169
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol
SMILESCCn1nc(-c2ccccn2)c2c1N[C@@H](C)CS[C@H]2c1ccc(CCC(C)(C)O)cc1C
InChIInChI=1S/C26H34N4OS/c1-6-30-25-22(23(29-30)21-9-7-8-14-27-21)24(32-16-18(3)28-25)20-11-10-19(15-17(20)2)12-13-26(4,5)31/h7-11,14-15,18,24,28,31H,6,12-13,16H2,1-5H3/t18-,24-/m0/s1
InChIKeyJUECVSVUCFUTBS-UUOWRZLLSA-N
XLogP5.61
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol (CID 136640169) is 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol is CCn1nc(-c2ccccn2)c2c1N[C@@H](C)CS[C@H]2c1ccc(CCC(C)(C)O)cc1C.
What is the InChIKey of 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol?
The InChIKey is JUECVSVUCFUTBS-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-6-30-25-22(23(29-30)21-9-7-8-14-27-21)24(32-16-18(3)28-25)20-11-10-19(15-17(20)2)12-13-26(4,5)31/h7-11,14-15,18,24,28,31H,6,12-13,16H2,1-5H3/t18-,24-/m0/s1.
What are the key properties of 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol?
4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol has a molecular weight of 450.65 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4S,7S)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 136640169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).