N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide

C28H30FN3O3 — CID 110076559

IUPACN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C28H30FN3O3/c29-22-8-3-9-23(15-22)35-25-16-24(31-26(33)11-10-19-5-4-13-30-17-19)27(28(25)34)32-14-12-20-6-1-2-7-21(20)18-32/h1-9,13,15,17,24-25,27-28,34H,10-12,14,16,18H2,(H,31,33)/t24-,25-,27+,28+/m1/s1
InChIKeyGKEPRWDKXYNHMU-CZJMETBBSA-N
MW475.56 g/mol
LogP3.28
Rot. Bonds7

About N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide

N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide (PubChem CID 110076559) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide
PubChem CID110076559
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC NameN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C28H30FN3O3/c29-22-8-3-9-23(15-22)35-25-16-24(31-26(33)11-10-19-5-4-13-30-17-19)27(28(25)34)32-14-12-20-6-1-2-7-21(20)18-32/h1-9,13,15,17,24-25,27-28,34H,10-12,14,16,18H2,(H,31,33)/t24-,25-,27+,28+/m1/s1
InChIKeyGKEPRWDKXYNHMU-CZJMETBBSA-N
XLogP3.28
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 110155539
N-[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-pyridin-3-ylacetamide
CID 110158519
2-amino-N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-phenylpiperazin-1-yl)cyclopentyl]acetamide
CID 110158548
3-amino-N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]propanamide
CID 110158540
N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-pyrrolidin-1-ylcyclopentyl]-3-methylimidazole-4-carboxamide
CID 155901233
[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-(4-hydroxypiperidin-1-yl)cyclopentyl]urea
CID 110157524
N-[(1R,2S,3R,4R)-3-hydroxy-4-(3-methoxyphenoxy)-2-piperidin-1-ylcyclopentyl]pyridine-3-carboxamide
CID 110157415
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyridin-3-ylpropanamide
CID 154822153
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 91779153
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-pyridin-3-ylpropanamide
CID 103816944
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluorophenyl)propanamide
CID 38554479
N-[(1R,2S,3R,4R)-3-hydroxy-2-morpholin-4-yl-4-pyridin-3-yloxycyclopentyl]pyridine-3-carboxamide
CID 110157411

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide (CID 110076559) is N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide?
The InChIKey is GKEPRWDKXYNHMU-CZJMETBBSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-22-8-3-9-23(15-22)35-25-16-24(31-26(33)11-10-19-5-4-13-30-17-19)27(28(25)34)32-14-12-20-6-1-2-7-21(20)18-32/h1-9,13,15,17,24-25,27-28,34H,10-12,14,16,18H2,(H,31,33)/t24-,25-,27+,28+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide?
N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide has a molecular weight of 475.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 110076559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).