1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

C27H37N3O3 — CID 157345711

IUPAC1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
SMILESCCOc1ccccc1C(C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H37N3O3/c1-3-32-25-12-5-4-11-24(25)26(20(2)31)30-17-15-23(19-30)33-18-7-6-10-22-14-13-21-9-8-16-28-27(21)29-22/h4-5,11-14,23,26H,3,6-10,15-19H2,1-2H3,(H,28,29)/t23-,26?/m1/s1
InChIKeyBZQUCJQPJYFNQG-GEPVFLLWSA-N
MW451.61 g/mol
LogP4.58
Rot. Bonds11

About 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (PubChem CID 157345711) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
PubChem CID157345711
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
SMILESCCOc1ccccc1C(C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C27H37N3O3/c1-3-32-25-12-5-4-11-24(25)26(20(2)31)30-17-15-23(19-30)33-18-7-6-10-22-14-13-21-9-8-16-28-27(21)29-22/h4-5,11-14,23,26H,3,6-10,15-19H2,1-2H3,(H,28,29)/t23-,26?/m1/s1
InChIKeyBZQUCJQPJYFNQG-GEPVFLLWSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431808
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
2-(2-cyclopropyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417299
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
2-[2-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417446
(2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid
CID 146431516
(2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 170008659
2-(2,3-dihydro-1-benzofuran-4-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312576
2-(1-methylindol-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146426106
2-(2,3-dihydro-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312575
2-[2-(3-methoxycyclobutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417359

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?
The IUPAC name of 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (CID 157345711) is 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.
What is the SMILES notation for 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?
The canonical SMILES for 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is CCOc1ccccc1C(C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?
The InChIKey is BZQUCJQPJYFNQG-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-32-25-12-5-4-11-24(25)26(20(2)31)30-17-15-23(19-30)33-18-7-6-10-22-14-13-21-9-8-16-28-27(21)29-22/h4-5,11-14,23,26H,3,6-10,15-19H2,1-2H3,(H,28,29)/t23-,26?/m1/s1.
What are the key properties of 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?
1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one has a molecular weight of 451.61 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 157345711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).