(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C18H25N5O2 — CID 99976134

IUPAC(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)nc2c1CCCC2
InChIInChI=1S/C18H25N5O2/c1-12-14-5-2-3-6-15(14)20-18(19-12)22-7-4-8-23-13(10-22)9-16(21-23)17(25)11-24/h9,17,24-25H,2-8,10-11H2,1H3/t17-/m1/s1
InChIKeyUCLCFTHFKVGNMZ-QGZVFWFLSA-N
MW343.43 g/mol
LogP1.30
Rot. Bonds3

About (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 99976134) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID99976134
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)nc2c1CCCC2
InChIInChI=1S/C18H25N5O2/c1-12-14-5-2-3-6-15(14)20-18(19-12)22-7-4-8-23-13(10-22)9-16(21-23)17(25)11-24/h9,17,24-25H,2-8,10-11H2,1H3/t17-/m1/s1
InChIKeyUCLCFTHFKVGNMZ-QGZVFWFLSA-N
XLogP1.30
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 124680026
(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99974242
1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91774898
(1S)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99972274
4-[[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136665005
[5-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 91777859
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 91795961
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
1-[5-(7,8-dimethylquinolin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 91790405
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 91795452

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 99976134) is (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is Cc1nc(N2CCCn3nc([C@H](O)CO)cc3C2)nc2c1CCCC2.
What is the InChIKey of (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is UCLCFTHFKVGNMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12-14-5-2-3-6-15(14)20-18(19-12)22-7-4-8-23-13(10-22)9-16(21-23)17(25)11-24/h9,17,24-25H,2-8,10-11H2,1H3/t17-/m1/s1.
What are the key properties of (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 343.43 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 99976134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).