N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile

C24H34N6O4 — CID 143050429

IUPACN-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile
SMILESCNCCC#N.COc1c(N2CCC(CCNC(C)=O)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H26N4O4.C4H8N2/c1-12(25)21-9-7-13-8-10-23(11-13)16-6-5-15-17(18(16)28-2)24(14-3-4-14)20(27)22-19(15)26;1-6-4-2-3-5/h5-6,13-14H,3-4,7-11H2,1-2H3,(H,21,25)(H,22,26,27);6H,2,4H2,1H3
InChIKeyITRJAPGYDCXMQJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP1.51
Rot. Bonds8

About N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile

N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile (PubChem CID 143050429) has the molecular formula C24H34N6O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile.

Molecular Properties

Compound NameN-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile
PubChem CID143050429
Molecular FormulaC24H34N6O4
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC NameN-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile
SMILESCNCCC#N.COc1c(N2CCC(CCNC(C)=O)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H26N4O4.C4H8N2/c1-12(25)21-9-7-13-8-10-23(11-13)16-6-5-15-17(18(16)28-2)24(14-3-4-14)20(27)22-19(15)26;1-6-4-2-3-5/h5-6,13-14H,3-4,7-11H2,1-2H3,(H,21,25)(H,22,26,27);6H,2,4H2,1H3
InChIKeyITRJAPGYDCXMQJ-UHFFFAOYSA-N
XLogP1.51
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 87898589
CID 87898589
1-cyclopropyl-7-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372277
3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
CID 11487054
3-[[1-(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methylamino]propanenitrile
CID 69451145
1-cyclopropyl-7-[3-[1-(2-isocyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944870
N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
CID 58945127
3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
CID 69451838
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 69447195
acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide
CID 143050431
1-ethyl-9-methoxy-8-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
CID 86589541
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
CID 90926923
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile?
The IUPAC name of N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile (CID 143050429) is N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile.
What is the SMILES notation for N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile?
The canonical SMILES for N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile is CNCCC#N.COc1c(N2CCC(CCNC(C)=O)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile?
The InChIKey is ITRJAPGYDCXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.C4H8N2/c1-12(25)21-9-7-13-8-10-23(11-13)16-6-5-15-17(18(16)28-2)24(14-3-4-14)20(27)22-19(15)26;1-6-4-2-3-5/h5-6,13-14H,3-4,7-11H2,1-2H3,(H,21,25)(H,22,26,27);6H,2,4H2,1H3.
What are the key properties of N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile?
N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile has a molecular weight of 470.57 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile is sourced from PubChem (CID 143050429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).