8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one

C25H32ClN5O3 — CID 89302808

IUPAC8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCO/C1=C/N)CNC[C@H]1CCN(CCc2c(Cl)cnc3ccc(=O)n(C)c23)C1
InChIInChI=1S/C25H32ClN5O3/c1-17(11-22-23(12-27)34-10-9-33-22)13-28-14-18-5-7-31(16-18)8-6-19-20(26)15-29-21-3-4-24(32)30(2)25(19)21/h3-4,11-12,15,18,28H,1,5-10,13-14,16,27H2,2H3/b22-11+,23-12-/t18-/m1/s1
InChIKeyWRGZFZJQEMCWGU-HHUJTKLFSA-N
MW486.02 g/mol
LogP2.33
Rot. Bonds8

About 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one

8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one (PubChem CID 89302808) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one
PubChem CID89302808
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Name8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one
SMILESC=C(/C=C1/OCCO/C1=C/N)CNC[C@H]1CCN(CCc2c(Cl)cnc3ccc(=O)n(C)c23)C1
InChIInChI=1S/C25H32ClN5O3/c1-17(11-22-23(12-27)34-10-9-33-22)13-28-14-18-5-7-31(16-18)8-6-19-20(26)15-29-21-3-4-24(32)30(2)25(19)21/h3-4,11-12,15,18,28H,1,5-10,13-14,16,27H2,2H3/b22-11+,23-12-/t18-/m1/s1
InChIKeyWRGZFZJQEMCWGU-HHUJTKLFSA-N
XLogP2.33
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one (CID 89302808) is 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one is C=C(/C=C1/OCCO/C1=C/N)CNC[C@H]1CCN(CCc2c(Cl)cnc3ccc(=O)n(C)c23)C1.
What is the InChIKey of 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is WRGZFZJQEMCWGU-HHUJTKLFSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-17(11-22-23(12-27)34-10-9-33-22)13-28-14-18-5-7-31(16-18)8-6-19-20(26)15-29-21-3-4-24(32)30(2)25(19)21/h3-4,11-12,15,18,28H,1,5-10,13-14,16,27H2,2H3/b22-11+,23-12-/t18-/m1/s1.
What are the key properties of 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one?
8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 486.02 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3R)-3-[[2-[(E)-[(3E)-3-(aminomethylidene)-1,4-dioxan-2-ylidene]methyl]prop-2-enylamino]methyl]pyrrolidin-1-yl]ethyl]-7-chloro-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 89302808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).