[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate

C24H30N4O5 — CID 154616647

IUPAC[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)CC4COc5ccccc54)n[nH]3)C2)CCOC1
InChIInChI=1S/C24H30N4O5/c1-24(8-9-31-14-24)26-23(30)33-17-7-6-15(10-17)19-12-21(28-27-19)25-22(29)11-16-13-32-20-5-3-2-4-18(16)20/h2-5,12,15-17H,6-11,13-14H2,1H3,(H,26,30)(H2,25,27,28,29)/t15-,16?,17+,24?/m0/s1
InChIKeyFSFXAPFWURHBLK-GKCBTHRSSA-N
MW454.53 g/mol
LogP3.46
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate

[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate (PubChem CID 154616647) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
PubChem CID154616647
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
SMILESCC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)CC4COc5ccccc54)n[nH]3)C2)CCOC1
InChIInChI=1S/C24H30N4O5/c1-24(8-9-31-14-24)26-23(30)33-17-7-6-15(10-17)19-12-21(28-27-19)25-22(29)11-16-13-32-20-5-3-2-4-18(16)20/h2-5,12,15-17H,6-11,13-14H2,1H3,(H,26,30)(H2,25,27,28,29)/t15-,16?,17+,24?/m0/s1
InChIKeyFSFXAPFWURHBLK-GKCBTHRSSA-N
XLogP3.46
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate (CID 154616647) is [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate is CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)CC4COc5ccccc54)n[nH]3)C2)CCOC1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The InChIKey is FSFXAPFWURHBLK-GKCBTHRSSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-24(8-9-31-14-24)26-23(30)33-17-7-6-15(10-17)19-12-21(28-27-19)25-22(29)11-16-13-32-20-5-3-2-4-18(16)20/h2-5,12,15-17H,6-11,13-14H2,1H3,(H,26,30)(H2,25,27,28,29)/t15-,16?,17+,24?/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
[(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate has a molecular weight of 454.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate is sourced from PubChem (CID 154616647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).