N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide

C23H30N6O3 — CID 58945127

IUPACN-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
SMILES[C-]#[N+]CCNC(CNC(C)=O)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C23H30N6O3/c1-14-20(7-6-18-21(14)29(17-4-5-17)23(32)27-22(18)31)28-11-8-16(13-28)19(12-26-15(2)30)25-10-9-24-3/h6-7,16-17,19,25H,4-5,8-13H2,1-2H3,(H,26,30)(H,27,31,32)
InChIKeyGHFUDXIOHWQLNI-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.17
Rot. Bonds8

About N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide

N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide (PubChem CID 58945127) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
PubChem CID58945127
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
SMILES[C-]#[N+]CCNC(CNC(C)=O)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1
InChIInChI=1S/C23H30N6O3/c1-14-20(7-6-18-21(14)29(17-4-5-17)23(32)27-22(18)31)28-11-8-16(13-28)19(12-26-15(2)30)25-10-9-24-3/h6-7,16-17,19,25H,4-5,8-13H2,1-2H3,(H,26,30)(H,27,31,32)
InChIKeyGHFUDXIOHWQLNI-UHFFFAOYSA-N
XLogP1.17
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide?
The IUPAC name of N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide (CID 58945127) is N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide.
What is the SMILES notation for N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide?
The canonical SMILES for N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide is [C-]#[N+]CCNC(CNC(C)=O)C1CCN(c2ccc3c(=O)[nH]c(=O)n(C4CC4)c3c2C)C1.
What is the InChIKey of N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide?
The InChIKey is GHFUDXIOHWQLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-14-20(7-6-18-21(14)29(17-4-5-17)23(32)27-22(18)31)28-11-8-16(13-28)19(12-26-15(2)30)25-10-9-24-3/h6-7,16-17,19,25H,4-5,8-13H2,1-2H3,(H,26,30)(H,27,31,32).
What are the key properties of N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide?
N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide is sourced from PubChem (CID 58945127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).