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

C27H34N4O4 — CID 23658246

IUPAC(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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(CCNCC2)C(=O)N3)cccc1OC
InChIInChI=1S/C27H34N4O4/c1-4-14-35-24-20(6-5-7-22(24)34-3)18-31(2)23(32)9-8-19-15-21-16-27(10-12-28-13-11-27)26(33)30-25(21)29-17-19/h5-9,15,17,28H,4,10-14,16,18H2,1-3H3,(H,29,30,33)/b9-8+
InChIKeyUMFVRUNCRUOHJN-CMDGGOBGSA-N
MW478.59 g/mol
LogP3.42
Rot. Bonds8

About (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (PubChem CID 23658246) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
PubChem CID23658246
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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(CCNCC2)C(=O)N3)cccc1OC
InChIInChI=1S/C27H34N4O4/c1-4-14-35-24-20(6-5-7-22(24)34-3)18-31(2)23(32)9-8-19-15-21-16-27(10-12-28-13-11-27)26(33)30-25(21)29-17-19/h5-9,15,17,28H,4,10-14,16,18H2,1-3H3,(H,29,30,33)/b9-8+
InChIKeyUMFVRUNCRUOHJN-CMDGGOBGSA-N
XLogP3.42
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-(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-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (CID 23658246) is (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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-(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-(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(CCNCC2)C(=O)N3)cccc1OC.
What is the InChIKey of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The InChIKey is UMFVRUNCRUOHJN-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-14-35-24-20(6-5-7-22(24)34-3)18-31(2)23(32)9-8-19-15-21-16-27(10-12-28-13-11-27)26(33)30-25(21)29-17-19/h5-9,15,17,28H,4,10-14,16,18H2,1-3H3,(H,29,30,33)/b9-8+.
What are the key properties of (E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(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-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide has a molecular weight of 478.59 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 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-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is sourced from PubChem (CID 23658246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).