3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C27H33N5O2 — CID 124999469

IUPAC3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C27H33N5O2/c1-21(2)16-26(33)30-14-15-31(19-22(18-30)17-24-9-5-6-11-28-24)27(34)25-10-4-3-8-23(25)20-32-13-7-12-29-32/h3-13,21-22H,14-20H2,1-2H3/t22-/m0/s1
InChIKeyRPBYPBZKQWXSOM-QFIPXVFZSA-N
MW459.59 g/mol
LogP3.52
Rot. Bonds7

About 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 124999469) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID124999469
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C27H33N5O2/c1-21(2)16-26(33)30-14-15-31(19-22(18-30)17-24-9-5-6-11-28-24)27(34)25-10-4-3-8-23(25)20-32-13-7-12-29-32/h3-13,21-22H,14-20H2,1-2H3/t22-/m0/s1
InChIKeyRPBYPBZKQWXSOM-QFIPXVFZSA-N
XLogP3.52
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 124999469) is 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H](Cc2ccccn2)C1.
What is the InChIKey of 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is RPBYPBZKQWXSOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-21(2)16-26(33)30-14-15-31(19-22(18-30)17-24-9-5-6-11-28-24)27(34)25-10-4-3-8-23(25)20-32-13-7-12-29-32/h3-13,21-22H,14-20H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 459.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6S)-4-[2-(pyrazol-1-ylmethyl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 124999469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).