(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C27H37N3O2 — CID 142419041

IUPAC(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
SMILESC=C(O)[C@@H](c1ccc(CC)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H37N3O2/c1-3-21-9-11-22(12-10-21)26(20(2)31)30-17-15-25(19-30)32-18-5-4-8-24-14-13-23-7-6-16-28-27(23)29-24/h9-14,25-26,31H,2-8,15-19H2,1H3,(H,28,29)/t25-,26+/m1/s1
InChIKeyHYVULIQSGCSURD-FTJBHMTQSA-N
MW435.61 g/mol
LogP5.23
Rot. Bonds10

About (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 142419041) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
PubChem CID142419041
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
SMILESC=C(O)[C@@H](c1ccc(CC)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H37N3O2/c1-3-21-9-11-22(12-10-21)26(20(2)31)30-17-15-25(19-30)32-18-5-4-8-24-14-13-23-7-6-16-28-27(23)29-24/h9-14,25-26,31H,2-8,15-19H2,1H3,(H,28,29)/t25-,26+/m1/s1
InChIKeyHYVULIQSGCSURD-FTJBHMTQSA-N
XLogP5.23
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-methoxy-1-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinolin-2-yl]piperidin-4-amine
CID 118263828
(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid
CID 146208963
(2S)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 153456513
N-cyclohexyl-3-methoxy-1-[3-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinolin-2-yl]piperidin-4-amine
CID 118263807
2-[[3-Methoxy-1-[3-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinolin-2-yl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 134413040
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419004
1-[7-fluoro-3-[[[(2R)-oxolan-2-yl]methylamino]methyl]quinolin-2-yl]piperidin-4-ol
CID 125166878
2-[1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-4,5-dihydro-1H-imidazol-5-yl]-2-pyridinyl]piperidin-4-yl]ethanol
CID 89131066
2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312153
2-[3-[5-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312155
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
2-[3-[4-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312373

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The IUPAC name of (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 142419041) is (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.
What is the SMILES notation for (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The canonical SMILES for (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C=C(O)[C@@H](c1ccc(CC)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
The InChIKey is HYVULIQSGCSURD-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-3-21-9-11-22(12-10-21)26(20(2)31)30-17-15-25(19-30)32-18-5-4-8-24-14-13-23-7-6-16-28-27(23)29-24/h9-14,25-26,31H,2-8,15-19H2,1H3,(H,28,29)/t25-,26+/m1/s1.
What are the key properties of (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?
(3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 435.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-ethylphenyl)-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 142419041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).