1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid

C29H43N5O3 — CID 146238983

IUPAC1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid
SMILESCCN(CCC(C)n1c(=O)c(N2CC3CNCC3C2)nc2ccccc21)C1(C(=O)O)CCCCCCC1
InChIInChI=1S/C29H43N5O3/c1-3-33(29(28(36)37)14-9-5-4-6-10-15-29)16-13-21(2)34-25-12-8-7-11-24(25)31-26(27(34)35)32-19-22-17-30-18-23(22)20-32/h7-8,11-12,21-23,30H,3-6,9-10,13-20H2,1-2H3,(H,36,37)
InChIKeyMKVBBTRHJGOYBH-UHFFFAOYSA-N
MW509.70 g/mol
LogP3.89
Rot. Bonds8

About 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid

1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid (PubChem CID 146238983) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid
PubChem CID146238983
Molecular FormulaC29H43N5O3
Molecular Weight509.70 g/mol
Exact Mass509.34
IUPAC Name1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid
SMILESCCN(CCC(C)n1c(=O)c(N2CC3CNCC3C2)nc2ccccc21)C1(C(=O)O)CCCCCCC1
InChIInChI=1S/C29H43N5O3/c1-3-33(29(28(36)37)14-9-5-4-6-10-15-29)16-13-21(2)34-25-12-8-7-11-24(25)31-26(27(34)35)32-19-22-17-30-18-23(22)20-32/h7-8,11-12,21-23,30H,3-6,9-10,13-20H2,1-2H3,(H,36,37)
InChIKeyMKVBBTRHJGOYBH-UHFFFAOYSA-N
XLogP3.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid (CID 146238983) is 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid is CCN(CCC(C)n1c(=O)c(N2CC3CNCC3C2)nc2ccccc21)C1(C(=O)O)CCCCCCC1.
What is the InChIKey of 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid?
The InChIKey is MKVBBTRHJGOYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-3-33(29(28(36)37)14-9-5-4-6-10-15-29)16-13-21(2)34-25-12-8-7-11-24(25)31-26(27(34)35)32-19-22-17-30-18-23(22)20-32/h7-8,11-12,21-23,30H,3-6,9-10,13-20H2,1-2H3,(H,36,37).
What are the key properties of 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid?
1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid has a molecular weight of 509.70 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoquinoxalin-1-yl]butyl-ethylamino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 146238983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).