3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide

C22H31N5O6 — CID 26186152

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O6/c1-3-4-10-26-18(23)17(19(29)24-22(26)32)25(12-13-33-2)16(28)9-11-27-20(30)14-7-5-6-8-15(14)21(27)31/h5-6,14-15H,3-4,7-13,23H2,1-2H3,(H,24,29,32)/t14-,15+
InChIKeyGXPOVUBLONULQQ-GASCZTMLSA-N
MW461.52 g/mol
LogP0.24
Rot. Bonds10

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 26186152) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
PubChem CID26186152
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O6/c1-3-4-10-26-18(23)17(19(29)24-22(26)32)25(12-13-33-2)16(28)9-11-27-20(30)14-7-5-6-8-15(14)21(27)31/h5-6,14-15H,3-4,7-13,23H2,1-2H3,(H,24,29,32)/t14-,15+
InChIKeyGXPOVUBLONULQQ-GASCZTMLSA-N
XLogP0.24
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 26196408
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butylacetamide
CID 2536558
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 55338175
4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-4-oxobutanoic acid
CID 2113064
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)acetamide
CID 11940307
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-isoquinolin-2-ium-2-yl-N-(2-methoxyethyl)acetamide
CID 8829038

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide (CID 26186152) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide is CCCCn1c(N)c(N(CCOC)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is GXPOVUBLONULQQ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-3-4-10-26-18(23)17(19(29)24-22(26)32)25(12-13-33-2)16(28)9-11-27-20(30)14-7-5-6-8-15(14)21(27)31/h5-6,14-15H,3-4,7-13,23H2,1-2H3,(H,24,29,32)/t14-,15+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 461.52 g/mol, XLogP of 0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 26186152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).