[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

C22H33N5O4 — CID 162369185

IUPAC[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CC([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)NN2)cn1
InChIInChI=1S/C22H33N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,13,15-18,25-26H,5-6,8-12H2,1-3H3,(H,24,28)/t15-,16+,17?,18?/m1/s1
InChIKeyFUKFXLZHYSOLNX-VEZWFGLTSA-N
MW431.54 g/mol
LogP1.73
Rot. Bonds6

About [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate

[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (PubChem CID 162369185) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
PubChem CID162369185
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
SMILESCOc1ccc(CC(=O)NC2CC([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)NN2)cn1
InChIInChI=1S/C22H33N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,13,15-18,25-26H,5-6,8-12H2,1-3H3,(H,24,28)/t15-,16+,17?,18?/m1/s1
InChIKeyFUKFXLZHYSOLNX-VEZWFGLTSA-N
XLogP1.73
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2-methylazetidine-1-carboxylate
CID 162369188
[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
CID 162369342
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369336
[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
CID 162369134
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369151
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
2-(6-methoxy-3-pyridinyl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 176781033
[3-[3-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 155025557
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate (CID 162369185) is [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is COc1ccc(CC(=O)NC2CC([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)NN2)cn1.
What is the InChIKey of [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
The InChIKey is FUKFXLZHYSOLNX-VEZWFGLTSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2)8-9-27(22)21(29)31-16-6-5-15(11-16)17-12-18(26-25-17)24-19(28)10-14-4-7-20(30-3)23-13-14/h4,7,13,15-18,25-26H,5-6,8-12H2,1-3H3,(H,24,28)/t15-,16+,17?,18?/m1/s1.
What are the key properties of [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate?
[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 162369185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).