(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde

C31H41N5O4S — CID 144753720

IUPAC(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde
SMILESC=O.CNc1ncc(/C=C/C(=O)N2CC=C(CCS/C=C\N)CC2)cc1CC1(C)CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C30H39N5O3S.CH2O/c1-30(10-15-35(16-11-30)29(37)26-4-3-17-38-26)21-25-20-24(22-33-28(25)32-2)5-6-27(36)34-13-7-23(8-14-34)9-18-39-19-12-31;1-2/h3-7,12,17,19-20,22H,8-11,13-16,18,21,31H2,1-2H3,(H,32,33);1H2/b6-5+,19-12-;
InChIKeyJEQHZPMLTVXVQE-JEOXSBDVSA-N
MW579.77 g/mol
LogP4.74
Rot. Bonds10

About (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde

(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde (PubChem CID 144753720) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde.

Molecular Properties

Compound Name(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde
PubChem CID144753720
Molecular FormulaC31H41N5O4S
Molecular Weight579.77 g/mol
Exact Mass579.29
IUPAC Name(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde
SMILESC=O.CNc1ncc(/C=C/C(=O)N2CC=C(CCS/C=C\N)CC2)cc1CC1(C)CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C30H39N5O3S.CH2O/c1-30(10-15-35(16-11-30)29(37)26-4-3-17-38-26)21-25-20-24(22-33-28(25)32-2)5-6-27(36)34-13-7-23(8-14-34)9-18-39-19-12-31;1-2/h3-7,12,17,19-20,22H,8-11,13-16,18,21,31H2,1-2H3,(H,32,33);1H2/b6-5+,19-12-;
InChIKeyJEQHZPMLTVXVQE-JEOXSBDVSA-N
XLogP4.74
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

6-[3-[4-(3,4-dihydro-2H-thiopyran-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-1'-(furan-2-carbonyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123337425
(E)-3-(4-aminophenyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 84552572
6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78127976
1'-acetyl-6-[3-oxo-3-[4-(thiophen-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 123139748
furan-2-yl-(3-methylidenepyrrolidin-1-yl)methanone
CID 164652046
(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924
[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 137341507
2-[8-(furan-2-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide
CID 97493598
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047960
[4-(4-chloro-1-ethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 4581379

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde?
The IUPAC name of (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde (CID 144753720) is (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde.
What is the SMILES notation for (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde?
The canonical SMILES for (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde is C=O.CNc1ncc(/C=C/C(=O)N2CC=C(CCS/C=C\N)CC2)cc1CC1(C)CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde?
The InChIKey is JEQHZPMLTVXVQE-JEOXSBDVSA-N. The full InChI is InChI=1S/C30H39N5O3S.CH2O/c1-30(10-15-35(16-11-30)29(37)26-4-3-17-38-26)21-25-20-24(22-33-28(25)32-2)5-6-27(36)34-13-7-23(8-14-34)9-18-39-19-12-31;1-2/h3-7,12,17,19-20,22H,8-11,13-16,18,21,31H2,1-2H3,(H,32,33);1H2/b6-5+,19-12-;.
What are the key properties of (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde?
(E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde has a molecular weight of 579.77 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[(Z)-2-aminoethenyl]sulfanylethyl]-3,6-dihydro-2H-pyridin-1-yl]-3-[5-[[1-(furan-2-carbonyl)-4-methylpiperidin-4-yl]methyl]-6-(methylamino)-3-pyridinyl]prop-2-en-1-one;formaldehyde is sourced from PubChem (CID 144753720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).