[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid

C27H30N4O3 — CID 154915059

IUPAC[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc(N3Cc4ccccc4C3)c2)CC1.O=CO
InChIInChI=1S/C26H28N4O.CH2O2/c1-20-17-27-11-10-25(20)28-12-5-13-29(15-14-28)26(31)21-8-4-9-24(16-21)30-18-22-6-2-3-7-23(22)19-30;2-1-3/h2-4,6-11,16-17H,5,12-15,18-19H2,1H3;1H,(H,2,3)
InChIKeyDCIRPDTVESTYFI-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.96
Rot. Bonds3

About [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid

[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154915059) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154915059
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESCc1cnccc1N1CCCN(C(=O)c2cccc(N3Cc4ccccc4C3)c2)CC1.O=CO
InChIInChI=1S/C26H28N4O.CH2O2/c1-20-17-27-11-10-25(20)28-12-5-13-29(15-14-28)26(31)21-8-4-9-24(16-21)30-18-22-6-2-3-7-23(22)19-30;2-1-3/h2-4,6-11,16-17H,5,12-15,18-19H2,1H3;1H,(H,2,3)
InChIKeyDCIRPDTVESTYFI-UHFFFAOYSA-N
XLogP3.96
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154911934
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97192779
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
CID 154896567
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 91767375
5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410664
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 50952901

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid (CID 154915059) is [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid is Cc1cnccc1N1CCCN(C(=O)c2cccc(N3Cc4ccccc4C3)c2)CC1.O=CO.
What is the InChIKey of [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is DCIRPDTVESTYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.CH2O2/c1-20-17-27-11-10-25(20)28-12-5-13-29(15-14-28)26(31)21-8-4-9-24(16-21)30-18-22-6-2-3-7-23(22)19-30;2-1-3/h2-4,6-11,16-17H,5,12-15,18-19H2,1H3;1H,(H,2,3).
What are the key properties of [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid?
[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 458.56 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154915059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).