methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine

C50H59ClN10O6 — CID 160841901

IUPACmethyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine
SMILESCOC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)c(C(N)=O)c1.COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(N)=O)c1.NCCCN1CCCCC1
InChIInChI=1S/C25H29N5O3.C17H12ClN3O3.C8H18N2/c1-33-25(32)17-6-7-18(19(14-17)24(26)31)23-15-22(20-16-27-10-8-21(20)29-23)28-9-5-13-30-11-3-2-4-12-30;1-24-17(23)9-2-3-10(11(6-9)16(19)22)15-7-13(18)12-8-20-5-4-14(12)21-15;9-5-4-8-10-6-2-1-3-7-10/h6-8,10,14-16H,2-5,9,11-13H2,1H3,(H2,26,31)(H,28,29);2-8H,1H3,(H2,19,22);1-9H2
InChIKeySIDJVNQJUIIVDX-UHFFFAOYSA-N
MW931.54 g/mol
LogP7.13
Rot. Bonds14

About methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine

methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine (PubChem CID 160841901) has the molecular formula C50H59ClN10O6 and a molecular weight of 931.54 g/mol. Its IUPAC name is methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound Namemethyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine
PubChem CID160841901
Molecular FormulaC50H59ClN10O6
Molecular Weight931.54 g/mol
Exact Mass930.43
IUPAC Namemethyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine
SMILESCOC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)c(C(N)=O)c1.COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(N)=O)c1.NCCCN1CCCCC1
InChIInChI=1S/C25H29N5O3.C17H12ClN3O3.C8H18N2/c1-33-25(32)17-6-7-18(19(14-17)24(26)31)23-15-22(20-16-27-10-8-21(20)29-23)28-9-5-13-30-11-3-2-4-12-30;1-24-17(23)9-2-3-10(11(6-9)16(19)22)15-7-13(18)12-8-20-5-4-14(12)21-15;9-5-4-8-10-6-2-1-3-7-10/h6-8,10,14-16H,2-5,9,11-13H2,1H3,(H2,26,31)(H,28,29);2-8H,1H3,(H2,19,22);1-9H2
InChIKeySIDJVNQJUIIVDX-UHFFFAOYSA-N
XLogP7.13
TPSA234.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.54
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine?
The IUPAC name of methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine (CID 160841901) is methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine is COC(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)c(C(N)=O)c1.COC(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3cnccc3n2)c(C(N)=O)c1.NCCCN1CCCCC1.
What is the InChIKey of methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine?
The InChIKey is SIDJVNQJUIIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.C17H12ClN3O3.C8H18N2/c1-33-25(32)17-6-7-18(19(14-17)24(26)31)23-15-22(20-16-27-10-8-21(20)29-23)28-9-5-13-30-11-3-2-4-12-30;1-24-17(23)9-2-3-10(11(6-9)16(19)22)15-7-13(18)12-8-20-5-4-14(12)21-15;9-5-4-8-10-6-2-1-3-7-10/h6-8,10,14-16H,2-5,9,11-13H2,1H3,(H2,26,31)(H,28,29);2-8H,1H3,(H2,19,22);1-9H2.
What are the key properties of methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine?
methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine has a molecular weight of 931.54 g/mol, XLogP of 7.13, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-4-(4-chloro-1,6-naphthyridin-2-yl)benzoate;methyl 3-carbamoyl-4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 160841901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).