(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine

C36H50N4 — CID 142333894

IUPAC(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
SMILESC=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C)CN(CCC)CCC
InChIInChI=1S/C36H50N4/c1-8-18-39(19-9-2)26-28(4)14-17-35(10-3)38-31(7)30(6)36-23-33(16-15-29(36)5)34-22-32(24-37-25-34)27-40-20-12-11-13-21-40/h10,14-17,22-25,38H,4,6-9,11-13,18-21,26-27H2,1-3,5H3/b17-14-,35-10+
InChIKeyAUOBQOLKYUGVES-KOFMNOJQSA-N
MW538.82 g/mol
LogP8.30
Rot. Bonds15

About (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine

(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine (PubChem CID 142333894) has the molecular formula C36H50N4 and a molecular weight of 538.82 g/mol. Its IUPAC name is (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine.

Molecular Properties

Compound Name(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
PubChem CID142333894
Molecular FormulaC36H50N4
Molecular Weight538.82 g/mol
Exact Mass538.40
IUPAC Name(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
SMILESC=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C)CN(CCC)CCC
InChIInChI=1S/C36H50N4/c1-8-18-39(19-9-2)26-28(4)14-17-35(10-3)38-31(7)30(6)36-23-33(16-15-29(36)5)34-22-32(24-37-25-34)27-40-20-12-11-13-21-40/h10,14-17,22-25,38H,4,6-9,11-13,18-21,26-27H2,1-3,5H3/b17-14-,35-10+
InChIKeyAUOBQOLKYUGVES-KOFMNOJQSA-N
XLogP8.30
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine with MolForge

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Related Compounds

(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine
CID 142333913
(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane
CID 142333745
N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane
CID 142333826
N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine
CID 142333224
N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
CID 144929350
5-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-pyrrolidin-1-ylhepta-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
CID 166774231
N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-6-(1-pyrrolidin-1-ylethenyl)pyridin-3-amine
CID 142333605
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[(E)-prop-1-enyl]-1H-indazole-3-carboxamide
CID 166774184
2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 123383091
N-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-2-[2-(methylamino)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-2-enamide
CID 166774304
2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide
CID 123533414

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine?
The IUPAC name of (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine (CID 142333894) is (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine.
What is the SMILES notation for (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine?
The canonical SMILES for (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine is C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C)CN(CCC)CCC.
What is the InChIKey of (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine?
The InChIKey is AUOBQOLKYUGVES-KOFMNOJQSA-N. The full InChI is InChI=1S/C36H50N4/c1-8-18-39(19-9-2)26-28(4)14-17-35(10-3)38-31(7)30(6)36-23-33(16-15-29(36)5)34-22-32(24-37-25-34)27-40-20-12-11-13-21-40/h10,14-17,22-25,38H,4,6-9,11-13,18-21,26-27H2,1-3,5H3/b17-14-,35-10+.
What are the key properties of (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine?
(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine has a molecular weight of 538.82 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine is sourced from PubChem (CID 142333894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).