(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one

C29H36N8O6 — CID 137363379

IUPAC(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CN(C(=O)[C@@H]3CCC(=O)N3)CC4)c2)cc(OC)c1OC
InChIInChI=1S/C29H36N8O6/c1-41-22-11-18(12-23(42-2)26(22)43-3)36-14-24(30-16-36)33-29-32-20-8-10-35(28(40)21-6-7-25(39)31-21)13-19(20)27(34-29)37-9-4-5-17(37)15-38/h11-12,14,16-17,21,38H,4-10,13,15H2,1-3H3,(H,31,39)(H,32,33,34)/t17-,21-/m0/s1
InChIKeyWRZGEUWJBHTSMA-UWJYYQICSA-N
MW592.66 g/mol
LogP1.56
Rot. Bonds9

About (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one

(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one (PubChem CID 137363379) has the molecular formula C29H36N8O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
PubChem CID137363379
Molecular FormulaC29H36N8O6
Molecular Weight592.66 g/mol
Exact Mass592.28
IUPAC Name(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one
SMILESCOc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CN(C(=O)[C@@H]3CCC(=O)N3)CC4)c2)cc(OC)c1OC
InChIInChI=1S/C29H36N8O6/c1-41-22-11-18(12-23(42-2)26(22)43-3)36-14-24(30-16-36)33-29-32-20-8-10-35(28(40)21-6-7-25(39)31-21)13-19(20)27(34-29)37-9-4-5-17(37)15-38/h11-12,14,16-17,21,38H,4-10,13,15H2,1-3H3,(H,31,39)(H,32,33,34)/t17-,21-/m0/s1
InChIKeyWRZGEUWJBHTSMA-UWJYYQICSA-N
XLogP1.56
TPSA156.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one (CID 137363379) is (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5CO)n3)CN(C(=O)[C@@H]3CCC(=O)N3)CC4)c2)cc(OC)c1OC.
What is the InChIKey of (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one?
The InChIKey is WRZGEUWJBHTSMA-UWJYYQICSA-N. The full InChI is InChI=1S/C29H36N8O6/c1-41-22-11-18(12-23(42-2)26(22)43-3)36-14-24(30-16-36)33-29-32-20-8-10-35(28(40)21-6-7-25(39)31-21)13-19(20)27(34-29)37-9-4-5-17(37)15-38/h11-12,14,16-17,21,38H,4-10,13,15H2,1-3H3,(H,31,39)(H,32,33,34)/t17-,21-/m0/s1.
What are the key properties of (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one?
(5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one has a molecular weight of 592.66 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 137363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).