(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

C26H30N4O2 — CID 92591280

IUPAC(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C26H30N4O2/c1-4-29-14-15-30(26(32)24-12-13-27-28(24)3)18-23(25(29)31)17-20-8-10-21(11-9-20)22-7-5-6-19(2)16-22/h5-13,16,23H,4,14-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyBWPSGAOGFLTGFQ-QHCPKHFHSA-N
MW430.55 g/mol
LogP3.56
Rot. Bonds5

About (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one

(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 92591280) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID92591280
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C26H30N4O2/c1-4-29-14-15-30(26(32)24-12-13-27-28(24)3)18-23(25(29)31)17-20-8-10-21(11-9-20)22-7-5-6-19(2)16-22/h5-13,16,23H,4,14-15,17-18H2,1-3H3/t23-/m0/s1
InChIKeyBWPSGAOGFLTGFQ-QHCPKHFHSA-N
XLogP3.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 92591280) is (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ccnn2C)C[C@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is BWPSGAOGFLTGFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-29-14-15-30(26(32)24-12-13-27-28(24)3)18-23(25(29)31)17-20-8-10-21(11-9-20)22-7-5-6-19(2)16-22/h5-13,16,23H,4,14-15,17-18H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 430.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92591280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).