[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone

C22H29N3O3 — CID 146102568

IUPAC[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ccccc1CC1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1
InChIInChI=1S/C22H29N3O3/c1-14-12-18-20(15(2)28-14)23-24-21(18)22(26)25-10-8-16(9-11-25)13-17-6-4-5-7-19(17)27-3/h4-7,14-16H,8-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyCVYDQTHSXYQIFH-LSDHHAIUSA-N
MW383.49 g/mol
LogP3.54
Rot. Bonds4

About [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone (PubChem CID 146102568) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
PubChem CID146102568
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
SMILESCOc1ccccc1CC1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1
InChIInChI=1S/C22H29N3O3/c1-14-12-18-20(15(2)28-14)23-24-21(18)22(26)25-10-8-16(9-11-25)13-17-6-4-5-7-19(17)27-3/h4-7,14-16H,8-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyCVYDQTHSXYQIFH-LSDHHAIUSA-N
XLogP3.54
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 146102968
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(4-pyridin-3-ylpiperidin-1-yl)methanone
CID 146115378
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146103051
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methanone
CID 146111327
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377
(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111205
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 146105033
(5S,7R)-N-[2-(2-methoxyphenyl)-2-methylpropyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102549

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone (CID 146102568) is [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone is COc1ccccc1CC1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1.
What is the InChIKey of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is CVYDQTHSXYQIFH-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14-12-18-20(15(2)28-14)23-24-21(18)22(26)25-10-8-16(9-11-25)13-17-6-4-5-7-19(17)27-3/h4-7,14-16H,8-13H2,1-3H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone?
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 146102568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).