1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C19H32N4O2 — CID 169418889

IUPAC1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)CCc2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C19H32N4O2/c1-22(2)15-8-7-14(13-24)11-23(12-15)19(25)10-9-18-16-5-3-4-6-17(16)20-21-18/h14-15,24H,3-13H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyPKCMICTYJKCZLG-LSDHHAIUSA-N
MW348.49 g/mol
LogP1.38
Rot. Bonds5

About 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 169418889) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID169418889
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)CCc2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C19H32N4O2/c1-22(2)15-8-7-14(13-24)11-23(12-15)19(25)10-9-18-16-5-3-4-6-17(16)20-21-18/h14-15,24H,3-13H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyPKCMICTYJKCZLG-LSDHHAIUSA-N
XLogP1.38
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72930013
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 74249754
(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690025
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 133134108
1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166623506
(3S,6R)-6-(dimethylamino)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]azepane-3-carboxylic acid
CID 170502508
4-ethyl-3-[1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50950603
1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56714261
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoate
CID 7236613
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72912517

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 169418889) is 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is CN(C)[C@@H]1CC[C@H](CO)CN(C(=O)CCc2n[nH]c3c2CCCC3)C1.
What is the InChIKey of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is PKCMICTYJKCZLG-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-22(2)15-8-7-14(13-24)11-23(12-15)19(25)10-9-18-16-5-3-4-6-17(16)20-21-18/h14-15,24H,3-13H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 169418889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).