1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one

C21H23ClN4O3 — CID 22025913

IUPAC1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one
SMILESCOc1ccc(CNn2c(=O)ccc3ccc(N4CCCC4CO)nc32)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-29-18-7-4-14(11-17(18)22)12-23-26-20(28)9-6-15-5-8-19(24-21(15)26)25-10-2-3-16(25)13-27/h4-9,11,16,23,27H,2-3,10,12-13H2,1H3
InChIKeyYJBXRSWNEFYGTE-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.76
Rot. Bonds6

About 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one

1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one (PubChem CID 22025913) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one
PubChem CID22025913
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one
SMILESCOc1ccc(CNn2c(=O)ccc3ccc(N4CCCC4CO)nc32)cc1Cl
InChIInChI=1S/C21H23ClN4O3/c1-29-18-7-4-14(11-17(18)22)12-23-26-20(28)9-6-15-5-8-19(24-21(15)26)25-10-2-3-16(25)13-27/h4-9,11,16,23,27H,2-3,10,12-13H2,1H3
InChIKeyYJBXRSWNEFYGTE-UHFFFAOYSA-N
XLogP2.76
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one (CID 22025913) is 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one is COc1ccc(CNn2c(=O)ccc3ccc(N4CCCC4CO)nc32)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one?
The InChIKey is YJBXRSWNEFYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-29-18-7-4-14(11-17(18)22)12-23-26-20(28)9-6-15-5-8-19(24-21(15)26)25-10-2-3-16(25)13-27/h4-9,11,16,23,27H,2-3,10,12-13H2,1H3.
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one?
1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one has a molecular weight of 414.89 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methylamino]-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 22025913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).