3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

C12H18N4O2 — CID 503421

IUPAC3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESOC[C@@H]1CC[C@H](n2cnc3c2NC=NCC3O)C1
InChIInChI=1S/C12H18N4O2/c17-5-8-1-2-9(3-8)16-7-15-11-10(18)4-13-6-14-12(11)16/h6-10,17-18H,1-5H2,(H,13,14)/t8-,9+,10?/m1/s1
InChIKeyHUQYCQVPOVHZOX-ZDGBYWQASA-N
MW250.30 g/mol
LogP0.70
Rot. Bonds2

About 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (PubChem CID 503421) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.

Molecular Properties

Compound Name3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
PubChem CID503421
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESOC[C@@H]1CC[C@H](n2cnc3c2NC=NCC3O)C1
InChIInChI=1S/C12H18N4O2/c17-5-8-1-2-9(3-8)16-7-15-11-10(18)4-13-6-14-12(11)16/h6-10,17-18H,1-5H2,(H,13,14)/t8-,9+,10?/m1/s1
InChIKeyHUQYCQVPOVHZOX-ZDGBYWQASA-N
XLogP0.70
TPSA82.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
(8R)-3-ethyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
CID 118119734
2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
CID 129165199
9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol
CID 57179853
[(3S)-3-[4-(chloroamino)imidazo[4,5-c]pyridin-1-yl]cyclopentyl]methanol
CID 88903809
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
(2R,3R,4S,5R)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-triazolo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135623064
(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate
CID 161094765
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
[3-(2-methylimidazol-1-yl)cyclohexyl]methanol
CID 174383256
1-methyl-5,8-dihydro-4H-pyrazolo[5,4-d][1,3]diazepin-4-ol
CID 135747197
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The IUPAC name of 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (CID 503421) is 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.
What is the SMILES notation for 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The canonical SMILES for 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is OC[C@@H]1CC[C@H](n2cnc3c2NC=NCC3O)C1.
What is the InChIKey of 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The InChIKey is HUQYCQVPOVHZOX-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H18N4O2/c17-5-8-1-2-9(3-8)16-7-15-11-10(18)4-13-6-14-12(11)16/h6-10,17-18H,1-5H2,(H,13,14)/t8-,9+,10?/m1/s1.
What are the key properties of 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol has a molecular weight of 250.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is sourced from PubChem (CID 503421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).