[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

C26H30ClN5O3 — CID 123675480

IUPAC[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)n1
InChIInChI=1S/C26H30ClN5O3/c1-26(2)17-31(24(33)22-9-5-8-21(30-22)16-35-3)12-13-32(26)25(34)23-28-11-10-19(15-29-23)18-6-4-7-20(27)14-18/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,28,29)
InChIKeyMFYRAOKNOGZCSO-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.38
Rot. Bonds5

About [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (PubChem CID 123675480) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
PubChem CID123675480
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)n1
InChIInChI=1S/C26H30ClN5O3/c1-26(2)17-31(24(33)22-9-5-8-21(30-22)16-35-3)12-13-32(26)25(34)23-28-11-10-19(15-29-23)18-6-4-7-20(27)14-18/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,28,29)
InChIKeyMFYRAOKNOGZCSO-UHFFFAOYSA-N
XLogP3.38
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (CID 123675480) is [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone is COCc1cccc(C(=O)N2CCN(C(=O)C3=NCCC(c4cccc(Cl)c4)=CN3)C(C)(C)C2)n1.
What is the InChIKey of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The InChIKey is MFYRAOKNOGZCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-26(2)17-31(24(33)22-9-5-8-21(30-22)16-35-3)12-13-32(26)25(34)23-28-11-10-19(15-29-23)18-6-4-7-20(27)14-18/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,28,29).
What are the key properties of [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone has a molecular weight of 496.01 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 123675480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).