(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

C28H36N4O4 — CID 23658250

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
SMILESCCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
InChIInChI=1S/C28H36N4O4/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)/b10-9+
InChIKeyBYOSWWXWRKDSMR-MDZDMXLPSA-N
MW492.62 g/mol
LogP3.76
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

(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 (PubChem CID 23658250) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 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.

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
PubChem CID23658250
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
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
SMILESCCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
InChIInChI=1S/C28H36N4O4/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)/b10-9+
InChIKeyBYOSWWXWRKDSMR-MDZDMXLPSA-N
XLogP3.76
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.76
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?
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 (CID 23658250) 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.
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?
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 is CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC.
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?
The InChIKey is BYOSWWXWRKDSMR-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H36N4O4/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)/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?
(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 has a molecular weight of 492.62 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 23658250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).