1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

C28H34N6O5 — CID 70824011

IUPAC1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCOc1cccc(NC2NCNn3ccc(CN4CCC(NC(=O)OCc5ccccc5)C(C(=O)O)C4)c32)c1
InChIInChI=1S/C28H34N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,23-24,26,29-31H,11-12,15-18H2,1H3,(H,32,37)(H,35,36)
InChIKeyMVJTXPDYUDIPIG-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.91
Rot. Bonds9

About 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 70824011) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID70824011
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCOc1cccc(NC2NCNn3ccc(CN4CCC(NC(=O)OCc5ccccc5)C(C(=O)O)C4)c32)c1
InChIInChI=1S/C28H34N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,23-24,26,29-31H,11-12,15-18H2,1H3,(H,32,37)(H,35,36)
InChIKeyMVJTXPDYUDIPIG-UHFFFAOYSA-N
XLogP2.91
TPSA129.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67502519
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(3-methoxyphenyl)acetamide
CID 25205437
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
1-(1-benzylpyrrolidin-3-yl)-3-(3-methoxyphenyl)thiourea
CID 78747539
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 70824011) is 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is COc1cccc(NC2NCNn3ccc(CN4CCC(NC(=O)OCc5ccccc5)C(C(=O)O)C4)c32)c1.
What is the InChIKey of 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is MVJTXPDYUDIPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-38-22-9-5-8-21(14-22)31-26-25-20(10-13-34(25)30-18-29-26)15-33-12-11-24(23(16-33)27(35)36)32-28(37)39-17-19-6-3-2-4-7-19/h2-10,13-14,23-24,26,29-31H,11-12,15-18H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 534.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methoxyanilino)-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 70824011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).