(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide

C16H25N5O3 — CID 124991942

IUPAC(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CCn2ccc(C)n2)C1
InChIInChI=1S/C16H25N5O3/c1-12-4-6-21(18-12)7-5-15(23)20-9-8-19(13(2)22)10-14(11-20)16(24)17-3/h4,6,14H,5,7-11H2,1-3H3,(H,17,24)/t14-/m1/s1
InChIKeyPMTGRCWWRMXZEL-CQSZACIVSA-N
MW335.41 g/mol
LogP-0.37
Rot. Bonds4

About (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide

(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide (PubChem CID 124991942) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
PubChem CID124991942
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CCn2ccc(C)n2)C1
InChIInChI=1S/C16H25N5O3/c1-12-4-6-21(18-12)7-5-15(23)20-9-8-19(13(2)22)10-14(11-20)16(24)17-3/h4,6,14H,5,7-11H2,1-3H3,(H,17,24)/t14-/m1/s1
InChIKeyPMTGRCWWRMXZEL-CQSZACIVSA-N
XLogP-0.37
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide (CID 124991942) is (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CCn2ccc(C)n2)C1.
What is the InChIKey of (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide?
The InChIKey is PMTGRCWWRMXZEL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-12-4-6-21(18-12)7-5-15(23)20-9-8-19(13(2)22)10-14(11-20)16(24)17-3/h4,6,14H,5,7-11H2,1-3H3,(H,17,24)/t14-/m1/s1.
What are the key properties of (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide?
(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide has a molecular weight of 335.41 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124991942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).