tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C34H49N3O4 — CID 165121957

IUPACtert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)CC(CC[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccccc1
InChIInChI=1S/C34H49N3O4/c1-5-40-31(38)24-29(27-13-7-6-8-14-27)18-17-26-12-9-21-36(25-26)22-11-16-30-20-19-28-15-10-23-37(32(28)35-30)33(39)41-34(2,3)4/h6-8,13-14,19-20,26,29H,5,9-12,15-18,21-25H2,1-4H3/t26-,29?/m0/s1
InChIKeyALJCSDCWEQYZMW-QUWDGAPNSA-N
MW563.78 g/mol
LogP6.93
Rot. Bonds11

About tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 165121957) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID165121957
Molecular FormulaC34H49N3O4
Molecular Weight563.78 g/mol
Exact Mass563.37
IUPAC Nametert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)CC(CC[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccccc1
InChIInChI=1S/C34H49N3O4/c1-5-40-31(38)24-29(27-13-7-6-8-14-27)18-17-26-12-9-21-36(25-26)22-11-16-30-20-19-28-15-10-23-37(32(28)35-30)33(39)41-34(2,3)4/h6-8,13-14,19-20,26,29H,5,9-12,15-18,21-25H2,1-4H3/t26-,29?/m0/s1
InChIKeyALJCSDCWEQYZMW-QUWDGAPNSA-N
XLogP6.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate with MolForge

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Related Compounds

3-(3-Fluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10049569
(3S)-3-[3-(oxan-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145982517
(3S)-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]-3-(3-morpholin-4-ylphenyl)butanoate
CID 155518784
(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 162659729
1-((1,1-Dimethylethoxy)carbonyl)-3,4-dihydro-1,8-naphthyridine-7(2H)-acetic acid
CID 22319472
8-N-Boc-5,6,7,8-Tetrahydro-1,8-naphthyridin-2-propionic acid
CID 25417831
tert-Butyl 7-(2-methoxy-2-oxoethyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 26596924
Tert-butyl 7-(3-oxopropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
CID 71742557
methyl (3S)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butanoate
CID 57693673
3-(3,5-Difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
CID 10028348
3-(4-Fluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10253390
3-(3,5-Difluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10344696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 165121957) is tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)CC(CC[C@@H]1CCCN(CCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)C1)c1ccccc1.
What is the InChIKey of tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is ALJCSDCWEQYZMW-QUWDGAPNSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-5-40-31(38)24-29(27-13-7-6-8-14-27)18-17-26-12-9-21-36(25-26)22-11-16-30-20-19-28-15-10-23-37(32(28)35-30)33(39)41-34(2,3)4/h6-8,13-14,19-20,26,29H,5,9-12,15-18,21-25H2,1-4H3/t26-,29?/m0/s1.
What are the key properties of tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 563.78 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[(3R)-3-(5-ethoxy-5-oxo-3-phenylpentyl)piperidin-1-yl]propyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 165121957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).