(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide

C27H36N4O2S — CID 143482415

IUPAC(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESC/C=C\C(S/C(=C/C)CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)=C(C)C
InChIInChI=1S/C27H36N4O2S/c1-6-8-23(19(3)4)34-22(7-2)18-31(5)24(32)10-9-20-15-21-16-27(11-13-28-14-12-27)26(33)30-25(21)29-17-20/h6-10,15,17,28H,11-14,16,18H2,1-5H3,(H,29,30,33)/b8-6-,10-9+,22-7+
InChIKeyNGFLXJMGTGBXAL-CQLLCCHBSA-N
MW480.68 g/mol
LogP4.92
Rot. Bonds7

About (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide

(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (PubChem CID 143482415) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
PubChem CID143482415
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESC/C=C\C(S/C(=C/C)CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)=C(C)C
InChIInChI=1S/C27H36N4O2S/c1-6-8-23(19(3)4)34-22(7-2)18-31(5)24(32)10-9-20-15-21-16-27(11-13-28-14-12-27)26(33)30-25(21)29-17-20/h6-10,15,17,28H,11-14,16,18H2,1-5H3,(H,29,30,33)/b8-6-,10-9+,22-7+
InChIKeyNGFLXJMGTGBXAL-CQLLCCHBSA-N
XLogP4.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (CID 143482415) is (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-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-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is C/C=C\C(S/C(=C/C)CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2)=C(C)C.
What is the InChIKey of (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
The InChIKey is NGFLXJMGTGBXAL-CQLLCCHBSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-6-8-23(19(3)4)34-22(7-2)18-31(5)24(32)10-9-20-15-21-16-27(11-13-28-14-12-27)26(33)30-25(21)29-17-20/h6-10,15,17,28H,11-14,16,18H2,1-5H3,(H,29,30,33)/b8-6-,10-9+,22-7+.
What are the key properties of (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
(E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide has a molecular weight of 480.68 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(E)-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]sulfanylbut-2-enyl]-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is sourced from PubChem (CID 143482415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).