1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one

C25H32N4O2 — CID 174712346

IUPAC1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one
SMILESCCC(=O)C1CC(c2cc[nH]c3cnc4nccc4c23)CCC1N1CCC(COC)C1
InChIInChI=1S/C25H32N4O2/c1-3-23(30)20-12-17(4-5-22(20)29-11-8-16(14-29)15-31-2)18-6-9-26-21-13-28-25-19(24(18)21)7-10-27-25/h6-7,9-10,13,16-17,20,22,26H,3-5,8,11-12,14-15H2,1-2H3
InChIKeyZWTPDYWTCLABDM-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.31
Rot. Bonds6

About 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one

1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one (PubChem CID 174712346) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one
PubChem CID174712346
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one
SMILESCCC(=O)C1CC(c2cc[nH]c3cnc4nccc4c23)CCC1N1CCC(COC)C1
InChIInChI=1S/C25H32N4O2/c1-3-23(30)20-12-17(4-5-22(20)29-11-8-16(14-29)15-31-2)18-6-9-26-21-13-28-25-19(24(18)21)7-10-27-25/h6-7,9-10,13,16-17,20,22,26H,3-5,8,11-12,14-15H2,1-2H3
InChIKeyZWTPDYWTCLABDM-UHFFFAOYSA-N
XLogP4.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one?
The IUPAC name of 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one (CID 174712346) is 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one is CCC(=O)C1CC(c2cc[nH]c3cnc4nccc4c23)CCC1N1CCC(COC)C1.
What is the InChIKey of 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one?
The InChIKey is ZWTPDYWTCLABDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-3-23(30)20-12-17(4-5-22(20)29-11-8-16(14-29)15-31-2)18-6-9-26-21-13-28-25-19(24(18)21)7-10-27-25/h6-7,9-10,13,16-17,20,22,26H,3-5,8,11-12,14-15H2,1-2H3.
What are the key properties of 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one?
1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one has a molecular weight of 420.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 174712346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).