(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride

C28H37ClN4O4 — CID 23658249

IUPAC(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
SMILESCCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC.Cl
InChIInChI=1S/C28H36N4O4.ClH/c1-5-15-36-25-21(7-6-8-23(25)35-4)19-32(3)24(33)10-9-20-16-22-17-28(11-13-31(2)14-12-28)27(34)30-26(22)29-18-20;/h6-10,16,18H,5,11-15,17,19H2,1-4H3,(H,29,30,34);1H/b10-9+;
InChIKeyYXOBRACJXXSZDV-RRABGKBLSA-N
MW529.08 g/mol
LogP4.18
Rot. Bonds8

About (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride

(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride (PubChem CID 23658249) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
PubChem CID23658249
Molecular FormulaC28H37ClN4O4
Molecular Weight529.08 g/mol
Exact Mass528.25
IUPAC Name(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
SMILESCCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC.Cl
InChIInChI=1S/C28H36N4O4.ClH/c1-5-15-36-25-21(7-6-8-23(25)35-4)19-32(3)24(33)10-9-20-16-22-17-28(11-13-31(2)14-12-28)27(34)30-26(22)29-18-20;/h6-10,16,18H,5,11-15,17,19H2,1-4H3,(H,29,30,34);1H/b10-9+;
InChIKeyYXOBRACJXXSZDV-RRABGKBLSA-N
XLogP4.18
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride (CID 23658249) is (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride is CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC.Cl.
What is the InChIKey of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The InChIKey is YXOBRACJXXSZDV-RRABGKBLSA-N. The full InChI is InChI=1S/C28H36N4O4.ClH/c1-5-15-36-25-21(7-6-8-23(25)35-4)19-32(3)24(33)10-9-20-16-22-17-28(11-13-31(2)14-12-28)27(34)30-26(22)29-18-20;/h6-10,16,18H,5,11-15,17,19H2,1-4H3,(H,29,30,34);1H/b10-9+;.
What are the key properties of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride has a molecular weight of 529.08 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 23658249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).