[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C21H31N5O4 — CID 162369326

IUPAC[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)NN2)nc1
InChIInChI=1S/C21H31N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,12-13,15,17-18,25-26H,3,5,7-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,15+,17?,18?/m0/s1
InChIKeyTVUOOSIIZAIUHM-AQBGXTHVSA-N
MW417.51 g/mol
LogP1.39
Rot. Bonds7

About [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 162369326) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID162369326
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)NN2)nc1
InChIInChI=1S/C21H31N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,12-13,15,17-18,25-26H,3,5,7-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,15+,17?,18?/m0/s1
InChIKeyTVUOOSIIZAIUHM-AQBGXTHVSA-N
XLogP1.39
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 162369326) is [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is COc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)NC4(C)CC4)C3)NN2)nc1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is TVUOOSIIZAIUHM-AQBGXTHVSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(7-8-21)24-20(28)30-15-5-3-13(9-15)17-11-18(26-25-17)23-19(27)10-14-4-6-16(29-2)12-22-14/h4,6,12-13,15,17-18,25-26H,3,5,7-11H2,1-2H3,(H,23,27)(H,24,28)/t13-,15+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 417.51 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(5-methoxy-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 162369326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).