3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile

C23H31N5O2 — CID 69451838

IUPAC3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(C)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C23H31N5O2/c1-4-26(12-5-11-24)16(3)17-10-13-27(14-17)20-9-8-19-21(15(20)2)28(18-6-7-18)23(30)25-22(19)29/h8-9,16-18H,4-7,10,12-14H2,1-3H3,(H,25,29,30)
InChIKeyRSDYSNMDOTVRFZ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.78
Rot. Bonds7

About 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile

3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile (PubChem CID 69451838) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
PubChem CID69451838
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(C)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C23H31N5O2/c1-4-26(12-5-11-24)16(3)17-10-13-27(14-17)20-9-8-19-21(15(20)2)28(18-6-7-18)23(30)25-22(19)29/h8-9,16-18H,4-7,10,12-14H2,1-3H3,(H,25,29,30)
InChIKeyRSDYSNMDOTVRFZ-UHFFFAOYSA-N
XLogP2.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile?
The IUPAC name of 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile (CID 69451838) is 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile is CCN(CCC#N)C(C)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile?
The InChIKey is RSDYSNMDOTVRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-26(12-5-11-24)16(3)17-10-13-27(14-17)20-9-8-19-21(15(20)2)28(18-6-7-18)23(30)25-22(19)29/h8-9,16-18H,4-7,10,12-14H2,1-3H3,(H,25,29,30).
What are the key properties of 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile?
3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile has a molecular weight of 409.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile is sourced from PubChem (CID 69451838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).