1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C28H35N5O2 — CID 124960343

IUPAC1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCN(C(=O)CC(C)C)C[C@H](Cc4ccccn4)C3)c2)n1
InChIInChI=1S/C28H35N5O2/c1-20(2)14-27(34)31-12-13-32(19-23(18-31)16-25-9-5-6-11-29-25)28(35)24-8-7-10-26(17-24)33-22(4)15-21(3)30-33/h5-11,15,17,20,23H,12-14,16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyGTXPYBVPTQBFKY-QHCPKHFHSA-N
MW473.62 g/mol
LogP4.07
Rot. Bonds6

About 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 124960343) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID124960343
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCc1cc(C)n(-c2cccc(C(=O)N3CCN(C(=O)CC(C)C)C[C@H](Cc4ccccn4)C3)c2)n1
InChIInChI=1S/C28H35N5O2/c1-20(2)14-27(34)31-12-13-32(19-23(18-31)16-25-9-5-6-11-29-25)28(35)24-8-7-10-26(17-24)33-22(4)15-21(3)30-33/h5-11,15,17,20,23H,12-14,16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyGTXPYBVPTQBFKY-QHCPKHFHSA-N
XLogP4.07
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 124960343) is 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C(=O)CC(C)C)C[C@H](Cc4ccccn4)C3)c2)n1.
What is the InChIKey of 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is GTXPYBVPTQBFKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20(2)14-27(34)31-12-13-32(19-23(18-31)16-25-9-5-6-11-29-25)28(35)24-8-7-10-26(17-24)33-22(4)15-21(3)30-33/h5-11,15,17,20,23H,12-14,16,18-19H2,1-4H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 473.62 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 124960343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).