6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C22H32N4O5 — CID 143802265

IUPAC6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCC3CCC(CO)C(NC(=O)CN)C(=O)N32)cc1
InChIInChI=1S/C22H32N4O5/c1-31-17-7-2-14(3-8-17)10-11-24-21(29)18-9-6-16-5-4-15(13-27)20(22(30)26(16)18)25-19(28)12-23/h2-3,7-8,15-16,18,20,27H,4-6,9-13,23H2,1H3,(H,24,29)(H,25,28)
InChIKeyAXVIOLJTOCPWBL-UHFFFAOYSA-N
MW432.52 g/mol
LogP-0.44
Rot. Bonds8

About 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 143802265) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID143802265
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCC3CCC(CO)C(NC(=O)CN)C(=O)N32)cc1
InChIInChI=1S/C22H32N4O5/c1-31-17-7-2-14(3-8-17)10-11-24-21(29)18-9-6-16-5-4-15(13-27)20(22(30)26(16)18)25-19(28)12-23/h2-3,7-8,15-16,18,20,27H,4-6,9-13,23H2,1H3,(H,24,29)(H,25,28)
InChIKeyAXVIOLJTOCPWBL-UHFFFAOYSA-N
XLogP-0.44
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 143802265) is 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is COc1ccc(CCNC(=O)C2CCC3CCC(CO)C(NC(=O)CN)C(=O)N32)cc1.
What is the InChIKey of 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is AXVIOLJTOCPWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-31-17-7-2-14(3-8-17)10-11-24-21(29)18-9-6-16-5-4-15(13-27)20(22(30)26(16)18)25-19(28)12-23/h2-3,7-8,15-16,18,20,27H,4-6,9-13,23H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of -0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoacetyl)amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 143802265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).