N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide

C28H34N6O5 — CID 74957923

IUPACN-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide
SMILESCC(=O)N(CCCCNCCCN1C(=O)N=C2C=CC=CC2C1=O)CCCN1C(=O)N=C2C=CC=CC2C1=O
InChIInChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,21-22,29H,6-9,14-19H2,1H3
InChIKeyXOCXMHZAKDPTIF-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.28
Rot. Bonds13

About N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide

N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide (PubChem CID 74957923) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide
PubChem CID74957923
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC NameN-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide
SMILESCC(=O)N(CCCCNCCCN1C(=O)N=C2C=CC=CC2C1=O)CCCN1C(=O)N=C2C=CC=CC2C1=O
InChIInChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,21-22,29H,6-9,14-19H2,1H3
InChIKeyXOCXMHZAKDPTIF-UHFFFAOYSA-N
XLogP2.28
TPSA131.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide?
The IUPAC name of N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide (CID 74957923) is N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide.
What is the SMILES notation for N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide?
The canonical SMILES for N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide is CC(=O)N(CCCCNCCCN1C(=O)N=C2C=CC=CC2C1=O)CCCN1C(=O)N=C2C=CC=CC2C1=O.
What is the InChIKey of N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide?
The InChIKey is XOCXMHZAKDPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,21-22,29H,6-9,14-19H2,1H3.
What are the key properties of N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide?
N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide has a molecular weight of 534.62 g/mol, XLogP of 2.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide is sourced from PubChem (CID 74957923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).