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

C29H40N4O9 — CID 171670897

IUPAC7-[(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
SMILESCOc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O2.C6H8O7/c1-16(2)22-24-19-15-26(14-17-7-8-20(28-3)21(13-17)29-4)12-9-18(19)23(25-22)27-10-5-6-11-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKWLVIALVTYNJLY-UHFFFAOYSA-N
MW588.66 g/mol
LogP2.53
Rot. Bonds11

About 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

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 (PubChem CID 171670897) has the molecular formula C29H40N4O9 and a molecular weight of 588.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID171670897
Molecular FormulaC29H40N4O9
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC Name7-[(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
SMILESCOc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N4O2.C6H8O7/c1-16(2)22-24-19-15-26(14-17-7-8-20(28-3)21(13-17)29-4)12-9-18(19)23(25-22)27-10-5-6-11-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKWLVIALVTYNJLY-UHFFFAOYSA-N
XLogP2.53
TPSA182.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KWLVIALVTYNJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.C6H8O7/c1-16(2)22-24-19-15-26(14-17-7-8-20(28-3)21(13-17)29-4)12-9-18(19)23(25-22)27-10-5-6-11-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 588.66 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171670897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).