[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C20H28N6O — CID 129339517

IUPAC[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C20H28N6O/c1-25(2)18-9-8-15(13-21-18)22-14-5-4-11-26(12-10-14)20(27)19-16-6-3-7-17(16)23-24-19/h8-9,13-14,22H,3-7,10-12H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyOTFQNXDPGIJUGR-AWEZNQCLSA-N
MW368.49 g/mol
LogP2.47
Rot. Bonds4

About [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 129339517) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID129339517
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)CC2)cn1
InChIInChI=1S/C20H28N6O/c1-25(2)18-9-8-15(13-21-18)22-14-5-4-11-26(12-10-14)20(27)19-16-6-3-7-17(16)23-24-19/h8-9,13-14,22H,3-7,10-12H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyOTFQNXDPGIJUGR-AWEZNQCLSA-N
XLogP2.47
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
CID 129333457
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 129339812
1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 129339517) is [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is CN(C)c1ccc(N[C@H]2CCCN(C(=O)c3n[nH]c4c3CCC4)CC2)cn1.
What is the InChIKey of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is OTFQNXDPGIJUGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N6O/c1-25(2)18-9-8-15(13-21-18)22-14-5-4-11-26(12-10-14)20(27)19-16-6-3-7-17(16)23-24-19/h8-9,13-14,22H,3-7,10-12H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 368.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 129339517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).