3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid

C29H35Cl2N5O4 — CID 139414401

IUPAC3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)cnn1CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(28(39)35-24(15-26(37)38)19-12-20(30)14-21(31)13-19)16-33-36(25)11-5-7-22-9-8-18-6-4-10-32-27(18)34-22/h8-9,12-14,16,24H,4-7,10-11,15,17H2,1-3H3,(H,32,34)(H,35,39)(H,37,38)
InChIKeyDCNSMDGELAEQAY-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.84
Rot. Bonds11

About 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414401) has the molecular formula C29H35Cl2N5O4 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID139414401
Molecular FormulaC29H35Cl2N5O4
Molecular Weight588.54 g/mol
Exact Mass587.21
IUPAC Name3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)cnn1CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(28(39)35-24(15-26(37)38)19-12-20(30)14-21(31)13-19)16-33-36(25)11-5-7-22-9-8-18-6-4-10-32-27(18)34-22/h8-9,12-14,16,24H,4-7,10-11,15,17H2,1-3H3,(H,32,34)(H,35,39)(H,37,38)
InChIKeyDCNSMDGELAEQAY-UHFFFAOYSA-N
XLogP5.84
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414401) is 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid is CC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)cnn1CCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is DCNSMDGELAEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O4/c1-29(2,3)40-17-25-23(28(39)35-24(15-26(37)38)19-12-20(30)14-21(31)13-19)16-33-36(25)11-5-7-22-9-8-18-6-4-10-32-27(18)34-22/h8-9,12-14,16,24H,4-7,10-11,15,17H2,1-3H3,(H,32,34)(H,35,39)(H,37,38).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 588.54 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).