2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid

C22H24N4O4 — CID 163402718

IUPAC2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)O)=C3)cn1
InChIInChI=1S/C22H24N4O4/c1-22(2,3)30-21(29)25-12-17-7-6-15(11-24-17)13-4-5-14-8-16(20(27)28)10-19(23)26-18(14)9-13/h4-9,11H,10,12H2,1-3H3,(H2,23,26)(H,25,29)(H,27,28)
InChIKeyXDFOKAVUOUCINH-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.63
Rot. Bonds4

About 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid

2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid (PubChem CID 163402718) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
PubChem CID163402718
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)O)=C3)cn1
InChIInChI=1S/C22H24N4O4/c1-22(2,3)30-21(29)25-12-17-7-6-15(11-24-17)13-4-5-14-8-16(20(27)28)10-19(23)26-18(14)9-13/h4-9,11H,10,12H2,1-3H3,(H2,23,26)(H,25,29)(H,27,28)
InChIKeyXDFOKAVUOUCINH-UHFFFAOYSA-N
XLogP3.63
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate
CID 172847598
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
CID 165081247
tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate
CID 167121433
2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 66961829
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771
2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 176640074
5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
CID 164797171
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
CID 174186549
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid (CID 163402718) is 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)O)=C3)cn1.
What is the InChIKey of 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The InChIKey is XDFOKAVUOUCINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-22(2,3)30-21(29)25-12-17-7-6-15(11-24-17)13-4-5-14-8-16(20(27)28)10-19(23)26-18(14)9-13/h4-9,11H,10,12H2,1-3H3,(H2,23,26)(H,25,29)(H,27,28).
What are the key properties of 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 163402718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).