ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide

C32H46N4O2S — CID 143482345

IUPACethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESC/C=C\CCCc1c(C)sc(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)c1C.CC
InChIInChI=1S/C30H40N4O2S.C2H6/c1-6-7-8-9-10-25-21(2)26(37-22(25)3)20-34(5)27(35)12-11-23-17-24-18-30(13-15-33(4)16-14-30)29(36)32-28(24)31-19-23;1-2/h6-7,11-12,17,19H,8-10,13-16,18,20H2,1-5H3,(H,31,32,36);1-2H3/b7-6-,12-11+;
InChIKeyHAQFWLYVBIQAKF-FJHVZPPQSA-N
MW550.81 g/mol
LogP6.56
Rot. Bonds8

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

ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (PubChem CID 143482345) has the molecular formula C32H46N4O2S and a molecular weight of 550.81 g/mol. Its IUPAC name is ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 Nameethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
PubChem CID143482345
Molecular FormulaC32H46N4O2S
Molecular Weight550.81 g/mol
Exact Mass550.33
IUPAC Nameethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
SMILESC/C=C\CCCc1c(C)sc(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)c1C.CC
InChIInChI=1S/C30H40N4O2S.C2H6/c1-6-7-8-9-10-25-21(2)26(37-22(25)3)20-34(5)27(35)12-11-23-17-24-18-30(13-15-33(4)16-14-30)29(36)32-28(24)31-19-23;1-2/h6-7,11-12,17,19H,8-10,13-16,18,20H2,1-5H3,(H,31,32,36);1-2H3/b7-6-,12-11+;
InChIKeyHAQFWLYVBIQAKF-FJHVZPPQSA-N
XLogP6.56
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658252
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
CID 162335209
(E)-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-[(E)-2-(2-methylphenoxy)but-2-enyl]prop-2-enamide
CID 143482398
(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
(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
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
6-ethenyl-1'-methylspiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 163784693
3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966920
[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate
CID 150196393
ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate
CID 66967019
N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66966917
1'-methyl-6-[3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123265108

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide (CID 143482345) is ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide is C/C=C\CCCc1c(C)sc(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)c1C.CC.
What is the InChIKey of ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 HAQFWLYVBIQAKF-FJHVZPPQSA-N. The full InChI is InChI=1S/C30H40N4O2S.C2H6/c1-6-7-8-9-10-25-21(2)26(37-22(25)3)20-34(5)27(35)12-11-23-17-24-18-30(13-15-33(4)16-14-30)29(36)32-28(24)31-19-23;1-2/h6-7,11-12,17,19H,8-10,13-16,18,20H2,1-5H3,(H,31,32,36);1-2H3/b7-6-,12-11+;.
What are the key properties of ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide?
ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 550.81 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-[[4-[(Z)-hex-4-enyl]-3,5-dimethylthiophen-2-yl]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 143482345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).