6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione

C29H37N5O5 — CID 22588222

IUPAC6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C29H37N5O5/c1-3-38-24-17-22-23(18-25(24)39-4-2)31-29(37)34(28(22)36)19-20-8-10-21(11-9-20)27(35)33-15-13-32(14-16-33)26-7-5-6-12-30-26/h5-7,12,17-18,20-21H,3-4,8-11,13-16,19H2,1-2H3,(H,31,37)
InChIKeyAMIWQKUPYTUFKR-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.04
Rot. Bonds8

About 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione

6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione (PubChem CID 22588222) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
PubChem CID22588222
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
SMILESCCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(=O)c2cc1OCC
InChIInChI=1S/C29H37N5O5/c1-3-38-24-17-22-23(18-25(24)39-4-2)31-29(37)34(28(22)36)19-20-8-10-21(11-9-20)27(35)33-15-13-32(14-16-33)26-7-5-6-12-30-26/h5-7,12,17-18,20-21H,3-4,8-11,13-16,19H2,1-2H3,(H,31,37)
InChIKeyAMIWQKUPYTUFKR-UHFFFAOYSA-N
XLogP3.04
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 120631278
3-[[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 39314217
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369052
3-[[4-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carbonyl]cyclohexyl]methyl]-6-methoxy-1H-quinazoline-2,4-dione
CID 51352947
[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 26358210
3-piperidin-1-yl-4-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methylamino]cyclobut-3-ene-1,2-dione
CID 5309896
6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 46506229
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 12746862
5-propyl-9-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199454
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione (CID 22588222) is 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione is CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
The InChIKey is AMIWQKUPYTUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-3-38-24-17-22-23(18-25(24)39-4-2)31-29(37)34(28(22)36)19-20-8-10-21(11-9-20)27(35)33-15-13-32(14-16-33)26-7-5-6-12-30-26/h5-7,12,17-18,20-21H,3-4,8-11,13-16,19H2,1-2H3,(H,31,37).
What are the key properties of 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione?
6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione has a molecular weight of 535.65 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 22588222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).