2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide

C33H32N4O2 — CID 171822436

IUPAC2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=C)NC/C=C/C1=CC=CCN1)C1(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H32N4O2/c1-23(35-20-8-13-28-12-6-7-19-36-28)32(39)37-22-26-11-4-5-14-29(26)30(38)31(34)33(17-18-33)27-16-15-24-9-2-3-10-25(24)21-27/h2-16,21,34-36H,1,17-20,22H2,(H,37,39)/b13-8+,34-31+
InChIKeyXXRRVGFMFOULJA-PRMTYNRMSA-N
MW516.65 g/mol
LogP5.09
Rot. Bonds11

About 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide

2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide (PubChem CID 171822436) has the molecular formula C33H32N4O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide
PubChem CID171822436
Molecular FormulaC33H32N4O2
Molecular Weight516.65 g/mol
Exact Mass516.25
IUPAC Name2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=C)NC/C=C/C1=CC=CCN1)C1(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C33H32N4O2/c1-23(35-20-8-13-28-12-6-7-19-36-28)32(39)37-22-26-11-4-5-14-29(26)30(38)31(34)33(17-18-33)27-16-15-24-9-2-3-10-25(24)21-27/h2-16,21,34-36H,1,17-20,22H2,(H,37,39)/b13-8+,34-31+
InChIKeyXXRRVGFMFOULJA-PRMTYNRMSA-N
XLogP5.09
TPSA94.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide
CID 171822545
propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
CID 171822016
N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
CID 171821387
N-[(E)-but-2-enyl]naphthalene-2-carboxamide
CID 59644417
1-(1-naphthalen-2-ylcyclobutyl)propan-1-one
CID 174403861
3-naphthalen-2-ylpiperidine-3-carboxylic acid
CID 117050280
N-methoxy-N-methyl-4-[[3-[[2-[2-(1-naphthalen-1-ylcyclopropyl)propanoyl]phenyl]methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-ynamide
CID 171821526
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
3,3-difluoro-1-naphthalen-2-ylcyclobutane-1-carboxylate
CID 152763635
N-[(2-fluorophenyl)methyl]-2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 18170358
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 9245587

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide (CID 171822436) is 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide is [H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=C)NC/C=C/C1=CC=CCN1)C1(c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide?
The InChIKey is XXRRVGFMFOULJA-PRMTYNRMSA-N. The full InChI is InChI=1S/C33H32N4O2/c1-23(35-20-8-13-28-12-6-7-19-36-28)32(39)37-22-26-11-4-5-14-29(26)30(38)31(34)33(17-18-33)27-16-15-24-9-2-3-10-25(24)21-27/h2-16,21,34-36H,1,17-20,22H2,(H,37,39)/b13-8+,34-31+.
What are the key properties of 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide?
2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide has a molecular weight of 516.65 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1,2-dihydropyridin-6-yl)prop-2-enyl]amino]-N-[[2-[2-imino-2-(1-naphthalen-2-ylcyclopropyl)acetyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 171822436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).