[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone

C18H30N4O2 — CID 110123275

IUPAC[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2n[nH]c3c2CCCCC3)CC1
InChIInChI=1S/C18H30N4O2/c1-21(2)13-18(24)9-6-11-22(12-10-18)17(23)16-14-7-4-3-5-8-15(14)19-20-16/h24H,3-13H2,1-2H3,(H,19,20)
InChIKeyOUNNNFWASDNNFJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.60
Rot. Bonds3

About [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone

[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (PubChem CID 110123275) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
PubChem CID110123275
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2n[nH]c3c2CCCCC3)CC1
InChIInChI=1S/C18H30N4O2/c1-21(2)13-18(24)9-6-11-22(12-10-18)17(23)16-14-7-4-3-5-8-15(14)19-20-16/h24H,3-13H2,1-2H3,(H,19,20)
InChIKeyOUNNNFWASDNNFJ-UHFFFAOYSA-N
XLogP1.60
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124958860
[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126431559
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56902410
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 120807481
(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 72859382
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95722832
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
N-methyl-N-propan-2-yl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 154773993
(3S)-2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95868514
1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 91925134

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (CID 110123275) is [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is CN(C)CC1(O)CCCN(C(=O)c2n[nH]c3c2CCCCC3)CC1.
What is the InChIKey of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The InChIKey is OUNNNFWASDNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-21(2)13-18(24)9-6-11-22(12-10-18)17(23)16-14-7-4-3-5-8-15(14)19-20-16/h24H,3-13H2,1-2H3,(H,19,20).
What are the key properties of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone has a molecular weight of 334.46 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 110123275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).