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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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).