2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

C25H35N5O9 — CID 118747345

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1ccc(CN2CCn3c(CO)nnc3C2)cc1CN1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N5O2.C6H8O7/c1-26-17-5-4-15(10-16(17)12-22-6-2-3-7-22)11-23-8-9-24-18(13-23)20-21-19(24)14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10,25H,2-3,6-9,11-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZXIDWUITJLSKAS-UHFFFAOYSA-N
MW549.58 g/mol
LogP0.14
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol

2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (PubChem CID 118747345) has the molecular formula C25H35N5O9 and a molecular weight of 549.58 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
PubChem CID118747345
Molecular FormulaC25H35N5O9
Molecular Weight549.58 g/mol
Exact Mass549.24
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol
SMILESCOc1ccc(CN2CCn3c(CO)nnc3C2)cc1CN1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H27N5O2.C6H8O7/c1-26-17-5-4-15(10-16(17)12-22-6-2-3-7-22)11-23-8-9-24-18(13-23)20-21-19(24)14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10,25H,2-3,6-9,11-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZXIDWUITJLSKAS-UHFFFAOYSA-N
XLogP0.14
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol with MolForge

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Related Compounds

[7-[(5-tert-butyl-2-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747346
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
7-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-yl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670897
2-hydroxypropane-1,2,3-tricarboxylic acid;[2-prop-2-ynoxy-4-(pyrrolidin-1-ylmethyl)phenyl] methanesulfonate
CID 87947062
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670499
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
(2S)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propanamide
CID 39794294
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880973
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol (CID 118747345) is 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is COc1ccc(CN2CCn3c(CO)nnc3C2)cc1CN1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
The InChIKey is ZXIDWUITJLSKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C6H8O7/c1-26-17-5-4-15(10-16(17)12-22-6-2-3-7-22)11-23-8-9-24-18(13-23)20-21-19(24)14-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,10,25H,2-3,6-9,11-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol?
2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol has a molecular weight of 549.58 g/mol, XLogP of 0.14, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;[7-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanol is sourced from PubChem (CID 118747345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).