methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate

C32H35Cl2FN6O3 — CID 167497813

IUPACmethyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1cc2c(OCC3CCCN3C)nc3c(F)c(-c4cccc(Cl)c4Cl)ncc3c2n1C1CCNC1
InChIInChI=1S/C32H35Cl2FN6O3/c1-39-12-4-6-19(39)17-44-31-21-14-25(24-9-5-13-40(24)32(42)43-2)41(18-10-11-36-15-18)30(21)22-16-37-28(27(35)29(22)38-31)20-7-3-8-23(33)26(20)34/h3,7-8,14,16,18-19,24,36H,4-6,9-13,15,17H2,1-2H3
InChIKeyUCTPGOUZLJUBEF-UHFFFAOYSA-N
MW641.58 g/mol
LogP6.61
Rot. Bonds6

About methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate

methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 167497813) has the molecular formula C32H35Cl2FN6O3 and a molecular weight of 641.58 g/mol. Its IUPAC name is methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID167497813
Molecular FormulaC32H35Cl2FN6O3
Molecular Weight641.58 g/mol
Exact Mass640.21
IUPAC Namemethyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1cc2c(OCC3CCCN3C)nc3c(F)c(-c4cccc(Cl)c4Cl)ncc3c2n1C1CCNC1
InChIInChI=1S/C32H35Cl2FN6O3/c1-39-12-4-6-19(39)17-44-31-21-14-25(24-9-5-13-40(24)32(42)43-2)41(18-10-11-36-15-18)30(21)22-16-37-28(27(35)29(22)38-31)20-7-3-8-23(33)26(20)34/h3,7-8,14,16,18-19,24,36H,4-6,9-13,15,17H2,1-2H3
InChIKeyUCTPGOUZLJUBEF-UHFFFAOYSA-N
XLogP6.61
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate (CID 167497813) is methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1c1cc2c(OCC3CCCN3C)nc3c(F)c(-c4cccc(Cl)c4Cl)ncc3c2n1C1CCNC1.
What is the InChIKey of methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UCTPGOUZLJUBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2FN6O3/c1-39-12-4-6-19(39)17-44-31-21-14-25(24-9-5-13-40(24)32(42)43-2)41(18-10-11-36-15-18)30(21)22-16-37-28(27(35)29(22)38-31)20-7-3-8-23(33)26(20)34/h3,7-8,14,16,18-19,24,36H,4-6,9-13,15,17H2,1-2H3.
What are the key properties of methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 641.58 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2,3-dichlorophenyl)-6-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167497813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).