(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one

C19H31N3O — CID 135161762

IUPAC(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one
SMILESC=N/C(=C\C=C/C)CCC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C19H31N3O/c1-4-5-7-17(20-2)9-10-19(23)22-13-6-8-18(22)16-11-14-21(3)15-12-16/h4-5,7,16,18H,2,6,8-15H2,1,3H3/b5-4-,17-7-/t18-/m0/s1
InChIKeyWTWRNVOUHXLFRT-RUZLPNFKSA-N
MW317.48 g/mol
LogP3.26
Rot. Bonds6

About (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one

(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one (PubChem CID 135161762) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one.

Molecular Properties

Compound Name(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one
PubChem CID135161762
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one
SMILESC=N/C(=C\C=C/C)CCC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C19H31N3O/c1-4-5-7-17(20-2)9-10-19(23)22-13-6-8-18(22)16-11-14-21(3)15-12-16/h4-5,7,16,18H,2,6,8-15H2,1,3H3/b5-4-,17-7-/t18-/m0/s1
InChIKeyWTWRNVOUHXLFRT-RUZLPNFKSA-N
XLogP3.26
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
CID 66794873
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminopentan-1-one;hydrochloride
CID 120559170
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074

Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one?
The IUPAC name of (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one (CID 135161762) is (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one.
What is the SMILES notation for (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one?
The canonical SMILES for (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one is C=N/C(=C\C=C/C)CCC(=O)N1CCC[C@H]1C1CCN(C)CC1.
What is the InChIKey of (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one?
The InChIKey is WTWRNVOUHXLFRT-RUZLPNFKSA-N. The full InChI is InChI=1S/C19H31N3O/c1-4-5-7-17(20-2)9-10-19(23)22-13-6-8-18(22)16-11-14-21(3)15-12-16/h4-5,7,16,18H,2,6,8-15H2,1,3H3/b5-4-,17-7-/t18-/m0/s1.
What are the key properties of (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one?
(4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one has a molecular weight of 317.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-4-(methylideneamino)-1-[(2S)-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]octa-4,6-dien-1-one is sourced from PubChem (CID 135161762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).