1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine

C24H33N7O2 — CID 175219126

IUPAC1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
SMILESCOc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)N[C@@H](C)C4)c3)c3c2CCOCN3)cc1C
InChIInChI=1S/C24H33N7O2/c1-15-7-19(10-25-24(15)32-4)22-21-5-6-33-14-26-23(21)31(29-22)20-11-27-30(13-20)12-18-8-16(2)28-17(3)9-18/h7,10-11,13,16-18,26,28H,5-6,8-9,12,14H2,1-4H3/t16-,17+,18?
InChIKeyUITBZILKGPHANT-JWTNVVGKSA-N
MW451.58 g/mol
LogP3.17
Rot. Bonds5

About 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine

1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine (PubChem CID 175219126) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine.

Molecular Properties

Compound Name1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
PubChem CID175219126
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine
SMILESCOc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)N[C@@H](C)C4)c3)c3c2CCOCN3)cc1C
InChIInChI=1S/C24H33N7O2/c1-15-7-19(10-25-24(15)32-4)22-21-5-6-33-14-26-23(21)31(29-22)20-11-27-30(13-20)12-18-8-16(2)28-17(3)9-18/h7,10-11,13,16-18,26,28H,5-6,8-9,12,14H2,1-4H3/t16-,17+,18?
InChIKeyUITBZILKGPHANT-JWTNVVGKSA-N
XLogP3.17
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The IUPAC name of 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine (CID 175219126) is 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine.
What is the SMILES notation for 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The canonical SMILES for 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine is COc1ncc(-c2nn(-c3cnn(CC4C[C@@H](C)N[C@@H](C)C4)c3)c3c2CCOCN3)cc1C.
What is the InChIKey of 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
The InChIKey is UITBZILKGPHANT-JWTNVVGKSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-15-7-19(10-25-24(15)32-4)22-21-5-6-33-14-26-23(21)31(29-22)20-11-27-30(13-20)12-18-8-16(2)28-17(3)9-18/h7,10-11,13,16-18,26,28H,5-6,8-9,12,14H2,1-4H3/t16-,17+,18?.
What are the key properties of 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine?
1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine has a molecular weight of 451.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(2R,6S)-2,6-dimethylpiperidin-4-yl]methyl]pyrazol-4-yl]-3-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydropyrazolo[5,4-d][1,3]oxazepine is sourced from PubChem (CID 175219126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).