(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide

C30H36N6O4 — CID 155516645

IUPAC(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIInChI=1S/C30H36N6O4/c1-32-28(37)26-15-23(17-36(26)30(38)21-8-9-22(16-31)27(14-21)39-2)35-12-10-24-25(18-35)33-19-34-29(24)40-13-11-20-6-4-3-5-7-20/h3-9,14,19,23,26H,10-13,15-18,31H2,1-2H3,(H,32,37)/t23-,26-/m0/s1
InChIKeyYAGYIYAXSJVTKY-OZXSUGGESA-N
MW544.66 g/mol
LogP1.95
Rot. Bonds9

About (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide (PubChem CID 155516645) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
PubChem CID155516645
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIInChI=1S/C30H36N6O4/c1-32-28(37)26-15-23(17-36(26)30(38)21-8-9-22(16-31)27(14-21)39-2)35-12-10-24-25(18-35)33-19-34-29(24)40-13-11-20-6-4-3-5-7-20/h3-9,14,19,23,26H,10-13,15-18,31H2,1-2H3,(H,32,37)/t23-,26-/m0/s1
InChIKeyYAGYIYAXSJVTKY-OZXSUGGESA-N
XLogP1.95
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide (CID 155516645) is (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N2CCc3c(ncnc3OCCc3ccccc3)C2)CN1C(=O)c1ccc(CN)c(OC)c1.
What is the InChIKey of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is YAGYIYAXSJVTKY-OZXSUGGESA-N. The full InChI is InChI=1S/C30H36N6O4/c1-32-28(37)26-15-23(17-36(26)30(38)21-8-9-22(16-31)27(14-21)39-2)35-12-10-24-25(18-35)33-19-34-29(24)40-13-11-20-6-4-3-5-7-20/h3-9,14,19,23,26H,10-13,15-18,31H2,1-2H3,(H,32,37)/t23-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-N-methyl-4-[4-(2-phenylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155516645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).