[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C24H30N4O7 — CID 176997993

IUPAC[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOc1cc(O)c(C=O)c(OCC(O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)C3)[nH]n2)c1
InChIInChI=1S/C24H30N4O7/c1-33-16-5-19(30)17(11-29)20(6-16)34-12-22(31)25-21-7-18(27-28-21)14-2-3-15(4-14)35-23(32)26-24-8-13(9-24)10-24/h5-7,11,13-15,22,30-31H,2-4,8-10,12H2,1H3,(H,26,32)(H2,25,27,28)/t13?,14-,15+,22?,24?/m0/s1
InChIKeyRZMCNYVXBGIHKQ-PJWPJNFXSA-N
MW486.53 g/mol
LogP2.66
Rot. Bonds10

About [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 176997993) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID176997993
Molecular FormulaC24H30N4O7
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOc1cc(O)c(C=O)c(OCC(O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)C3)[nH]n2)c1
InChIInChI=1S/C24H30N4O7/c1-33-16-5-19(30)17(11-29)20(6-16)34-12-22(31)25-21-7-18(27-28-21)14-2-3-15(4-14)35-23(32)26-24-8-13(9-24)10-24/h5-7,11,13-15,22,30-31H,2-4,8-10,12H2,1H3,(H,26,32)(H2,25,27,28)/t13?,14-,15+,22?,24?/m0/s1
InChIKeyRZMCNYVXBGIHKQ-PJWPJNFXSA-N
XLogP2.66
TPSA155.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 176998441
[(1R,3S)-3-[3-[[2-(5-ethoxy-2-formyl-3-hydroxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 176998141
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate
CID 176998005
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate
CID 176998396
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate
CID 176998760
[3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-propan-2-ylcarbamate
CID 176997790
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,5S)-2,5-dimethylmorpholine-4-carboxylate
CID 177272212
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-cyanocyclopropyl)carbamate
CID 176998276
[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176998688
[3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 167143152
[(1R,3S)-3-[3-[[3-methyl-5-(methylcarbamoyl)pyrazin-2-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 176725922
[(1R)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 167144088

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 176997993) is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COc1cc(O)c(C=O)c(OCC(O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC45CC(C4)C5)C3)[nH]n2)c1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is RZMCNYVXBGIHKQ-PJWPJNFXSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-33-16-5-19(30)17(11-29)20(6-16)34-12-22(31)25-21-7-18(27-28-21)14-2-3-15(4-14)35-23(32)26-24-8-13(9-24)10-24/h5-7,11,13-15,22,30-31H,2-4,8-10,12H2,1H3,(H,26,32)(H2,25,27,28)/t13?,14-,15+,22?,24?/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 486.53 g/mol, XLogP of 2.66, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)-1-hydroxyethyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 176997993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).