[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C19H31N5O — CID 165425496

IUPAC[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCN1C[C@H](C(=O)N2CCN(c3ccncc3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C19H31N5O/c1-21(2)18-5-4-16(14-22(3)15-18)19(25)24-12-10-23(11-13-24)17-6-8-20-9-7-17/h6-9,16,18H,4-5,10-15H2,1-3H3/t16-,18+/m1/s1
InChIKeyQIGZIPYVLFDDRY-AEFFLSMTSA-N
MW345.49 g/mol
LogP1.00
Rot. Bonds3

About [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 165425496) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID165425496
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCN1C[C@H](C(=O)N2CCN(c3ccncc3)CC2)CC[C@H](N(C)C)C1
InChIInChI=1S/C19H31N5O/c1-21(2)18-5-4-16(14-22(3)15-18)19(25)24-12-10-23(11-13-24)17-6-8-20-9-7-17/h6-9,16,18H,4-5,10-15H2,1-3H3/t16-,18+/m1/s1
InChIKeyQIGZIPYVLFDDRY-AEFFLSMTSA-N
XLogP1.00
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone 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

cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone
CID 165418773
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 165417324
[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 165422363
(2-hydroxycyclopentyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110013765
methyl 3-[methyl-[4-(4-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]amino]propanoate
CID 21462707
N-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 126453634
morpholin-4-yl-(1-pyridin-4-ylazetidin-3-yl)methanone
CID 163357808
piperazin-1-yl-(1-pyridin-4-ylpiperidin-4-yl)methanone;trihydrochloride
CID 22721820
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 165425496) is [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is CN1C[C@H](C(=O)N2CCN(c3ccncc3)CC2)CC[C@H](N(C)C)C1.
What is the InChIKey of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is QIGZIPYVLFDDRY-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H31N5O/c1-21(2)18-5-4-16(14-22(3)15-18)19(25)24-12-10-23(11-13-24)17-6-8-20-9-7-17/h6-9,16,18H,4-5,10-15H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 345.49 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 165425496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).