N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

C24H25ClN6O2 — CID 25296439

IUPACN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H25ClN6O2/c25-20-5-1-3-18(15-20)7-9-24(33)30-12-10-21-28-29-22(31(21)14-13-30)17-27-23(32)8-6-19-4-2-11-26-16-19/h1-5,7,9,11,15-16H,6,8,10,12-14,17H2,(H,27,32)/b9-7+
InChIKeyRUCWEGUHHFGWAB-VQHVLOKHSA-N
MW464.96 g/mol
LogP2.67
Rot. Bonds7

About N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide

N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 25296439) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
PubChem CID25296439
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC NameN-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESO=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2
InChIInChI=1S/C24H25ClN6O2/c25-20-5-1-3-18(15-20)7-9-24(33)30-12-10-21-28-29-22(31(21)14-13-30)17-27-23(32)8-6-19-4-2-11-26-16-19/h1-5,7,9,11,15-16H,6,8,10,12-14,17H2,(H,27,32)/b9-7+
InChIKeyRUCWEGUHHFGWAB-VQHVLOKHSA-N
XLogP2.67
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide with MolForge

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Related Compounds

N-[[7-[3-(2,5-difluorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 74494008
N-[[7-[2-(2-chlorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42163720
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 42278155
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556
3-(3-chlorophenyl)-N-[(1-pyridin-3-yltriazol-4-yl)methyl]propanamide
CID 121197902
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426573

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide (CID 25296439) is N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is O=C(CCc1cccnc1)NCc1nnc2n1CCN(C(=O)/C=C/c1cccc(Cl)c1)CC2.
What is the InChIKey of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
The InChIKey is RUCWEGUHHFGWAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c25-20-5-1-3-18(15-20)7-9-24(33)30-12-10-21-28-29-22(31(21)14-13-30)17-27-23(32)8-6-19-4-2-11-26-16-19/h1-5,7,9,11,15-16H,6,8,10,12-14,17H2,(H,27,32)/b9-7+.
What are the key properties of N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide?
N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 464.96 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 25296439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).