[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate

C21H33N5O4 — CID 162369157

IUPAC[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)NN2)cn1
InChIInChI=1S/C21H33N5O4/c1-13(2)26(3)21(28)30-16-7-6-15(10-16)17-11-18(25-24-17)23-19(27)9-14-5-8-20(29-4)22-12-14/h5,8,12-13,15-18,24-25H,6-7,9-11H2,1-4H3,(H,23,27)/t15-,16+,17?,18?/m0/s1
InChIKeyOBOZBGHCCWDPJE-KNXWPPODSA-N
MW419.53 g/mol
LogP1.59
Rot. Bonds7

About [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate

[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate (PubChem CID 162369157) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate
PubChem CID162369157
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Name[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate
SMILESCOc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)NN2)cn1
InChIInChI=1S/C21H33N5O4/c1-13(2)26(3)21(28)30-16-7-6-15(10-16)17-11-18(25-24-17)23-19(27)9-14-5-8-20(29-4)22-12-14/h5,8,12-13,15-18,24-25H,6-7,9-11H2,1-4H3,(H,23,27)/t15-,16+,17?,18?/m0/s1
InChIKeyOBOZBGHCCWDPJE-KNXWPPODSA-N
XLogP1.59
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate (CID 162369157) is [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate is COc1ccc(CC(=O)NC2CC([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)NN2)cn1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate?
The InChIKey is OBOZBGHCCWDPJE-KNXWPPODSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-13(2)26(3)21(28)30-16-7-6-15(10-16)17-11-18(25-24-17)23-19(27)9-14-5-8-20(29-4)22-12-14/h5,8,12-13,15-18,24-25H,6-7,9-11H2,1-4H3,(H,23,27)/t15-,16+,17?,18?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate?
[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate has a molecular weight of 419.53 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-methyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 162369157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).