(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide

C17H27N5O2 — CID 125008024

IUPAC(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNc1ncccc1CN1CCN(C(C)=O)C[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C17H27N5O2/c1-13(23)22-9-8-21(11-15(12-22)17(24)20(3)4)10-14-6-5-7-19-16(14)18-2/h5-7,15H,8-12H2,1-4H3,(H,18,19)/t15-/m0/s1
InChIKeyURRPFJAJCZIUIO-HNNXBMFYSA-N
MW333.44 g/mol
LogP0.49
Rot. Bonds4

About (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide (PubChem CID 125008024) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
PubChem CID125008024
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
SMILESCNc1ncccc1CN1CCN(C(C)=O)C[C@@H](C(=O)N(C)C)C1
InChIInChI=1S/C17H27N5O2/c1-13(23)22-9-8-21(11-15(12-22)17(24)20(3)4)10-14-6-5-7-19-16(14)18-2/h5-7,15H,8-12H2,1-4H3,(H,18,19)/t15-/m0/s1
InChIKeyURRPFJAJCZIUIO-HNNXBMFYSA-N
XLogP0.49
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide
CID 125008025
1-acetyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1,4-diazepane-6-carboxamide
CID 110098500
1-acetyl-N,N-dimethyl-4-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepane-6-carboxamide
CID 110098547
1-[(3S)-4-[[2-(methylamino)-3-pyridinyl]methyl]-3-phenylpiperazin-1-yl]ethanone
CID 124941396
1-[4-[[2-(methylamino)-3-pyridinyl]methyl]-3-phenylpiperazin-1-yl]ethanone
CID 110098224
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
1-[4-[[2-(propylamino)-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 62470561
N-methyl-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 63165530
1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998215
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-N-methylpyridin-2-amine
CID 115561761
N-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471252
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide (CID 125008024) is (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide is CNc1ncccc1CN1CCN(C(C)=O)C[C@@H](C(=O)N(C)C)C1.
What is the InChIKey of (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is URRPFJAJCZIUIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13(23)22-9-8-21(11-15(12-22)17(24)20(3)4)10-14-6-5-7-19-16(14)18-2/h5-7,15H,8-12H2,1-4H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-N,N-dimethyl-4-[[2-(methylamino)-3-pyridinyl]methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125008024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).