tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate

C30H42N6O4 — CID 135362502

IUPACtert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCOc1ncc(-n2nc(-c3cnn(CC4C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C30H42N6O4/c1-19-12-24(16-31-28(19)38-7)36-26-9-11-39-10-8-25(26)27(33-36)23-15-32-34(18-23)17-22-13-20(2)35(21(3)14-22)29(37)40-30(4,5)6/h12,15-16,18,20-22H,8-11,13-14,17H2,1-7H3/t20-,21-/m0/s1
InChIKeyCGZDJVRGVMBMBN-SFTDATJTSA-N
MW550.70 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 135362502) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID135362502
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Nametert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCOc1ncc(-n2nc(-c3cnn(CC4C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C30H42N6O4/c1-19-12-24(16-31-28(19)38-7)36-26-9-11-39-10-8-25(26)27(33-36)23-15-32-34(18-23)17-22-13-20(2)35(21(3)14-22)29(37)40-30(4,5)6/h12,15-16,18,20-22H,8-11,13-14,17H2,1-7H3/t20-,21-/m0/s1
InChIKeyCGZDJVRGVMBMBN-SFTDATJTSA-N
XLogP4.99
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate (CID 135362502) is tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate is COc1ncc(-n2nc(-c3cnn(CC4C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c3c2CCOCC3)cc1C.
What is the InChIKey of tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is CGZDJVRGVMBMBN-SFTDATJTSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-19-12-24(16-31-28(19)38-7)36-26-9-11-39-10-8-25(26)27(33-36)23-15-32-34(18-23)17-22-13-20(2)35(21(3)14-22)29(37)40-30(4,5)6/h12,15-16,18,20-22H,8-11,13-14,17H2,1-7H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 135362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).