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

C23H29N5O3 — CID 11487054

IUPAC3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
SMILESCOc1c(N2CCC(C3(N(C)CCC#N)CC3)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C23H29N5O3/c1-26(12-3-11-24)23(9-10-23)15-8-13-27(14-15)18-7-6-17-19(20(18)31-2)28(16-4-5-16)22(30)25-21(17)29/h6-7,15-16H,3-5,8-10,12-14H2,1-2H3,(H,25,29,30)
InChIKeyOCTXFCYRQBTXDG-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.24
Rot. Bonds7

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

3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile (PubChem CID 11487054) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
PubChem CID11487054
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
SMILESCOc1c(N2CCC(C3(N(C)CCC#N)CC3)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C23H29N5O3/c1-26(12-3-11-24)23(9-10-23)15-8-13-27(14-15)18-7-6-17-19(20(18)31-2)28(16-4-5-16)22(30)25-21(17)29/h6-7,15-16H,3-5,8-10,12-14H2,1-2H3,(H,25,29,30)
InChIKeyOCTXFCYRQBTXDG-UHFFFAOYSA-N
XLogP2.24
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-7-[(R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-1H-quinazoline-2,4-dione
CID 11974319
3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 52942308
3-Amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10291461
3-amino-7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 46897989
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 9880775
3-Amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-8-ethoxy-6-fluoroquinazoline-2,4-dione
CID 21979281
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-amino-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 52941079
1-Cyclopropyl-6,7-difluoro-8-methoxy-1H-quinazoline-2,4-dione
CID 11265642
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 52942304
3-amino-7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 52943462
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 52944650
3-Amino-1-cyclopropyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-8-methoxy-quinazoline-2,4-dione
CID 52945943

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile (CID 11487054) is 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile is COc1c(N2CCC(C3(N(C)CCC#N)CC3)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile?
The InChIKey is OCTXFCYRQBTXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-26(12-3-11-24)23(9-10-23)15-8-13-27(14-15)18-7-6-17-19(20(18)31-2)28(16-4-5-16)22(30)25-21(17)29/h6-7,15-16H,3-5,8-10,12-14H2,1-2H3,(H,25,29,30).
What are the key properties of 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile?
3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile has a molecular weight of 423.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile is sourced from PubChem (CID 11487054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).