2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol

C30H35N5O3 — CID 135344408

IUPAC2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N3CCCC3CCO)cc3cc(N)ncc23)cc1
InChIInChI=1S/C30H35N5O3/c1-37-25-9-5-21(6-10-25)19-34(20-22-7-11-26(38-2)12-8-22)30-27-18-32-28(31)16-23(27)17-29(33-30)35-14-3-4-24(35)13-15-36/h5-12,16-18,24,36H,3-4,13-15,19-20H2,1-2H3,(H2,31,32)
InChIKeyPTXORSUZVCAFDW-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.79
Rot. Bonds10

About 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol

2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol (PubChem CID 135344408) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol
PubChem CID135344408
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N3CCCC3CCO)cc3cc(N)ncc23)cc1
InChIInChI=1S/C30H35N5O3/c1-37-25-9-5-21(6-10-25)19-34(20-22-7-11-26(38-2)12-8-22)30-27-18-32-28(31)16-23(27)17-29(33-30)35-14-3-4-24(35)13-15-36/h5-12,16-18,24,36H,3-4,13-15,19-20H2,1-2H3,(H2,31,32)
InChIKeyPTXORSUZVCAFDW-UHFFFAOYSA-N
XLogP4.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol (CID 135344408) is 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(N3CCCC3CCO)cc3cc(N)ncc23)cc1.
What is the InChIKey of 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol?
The InChIKey is PTXORSUZVCAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-37-25-9-5-21(6-10-25)19-34(20-22-7-11-26(38-2)12-8-22)30-27-18-32-28(31)16-23(27)17-29(33-30)35-14-3-4-24(35)13-15-36/h5-12,16-18,24,36H,3-4,13-15,19-20H2,1-2H3,(H2,31,32).
What are the key properties of 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol?
2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 513.64 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-amino-1-[bis[(4-methoxyphenyl)methyl]amino]-2,7-naphthyridin-3-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 135344408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).