1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C31H37N3O3 — CID 21109795

IUPAC1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cc2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C31H37N3O3/c35-29(27-19-21-7-1-3-9-24(21)25-10-4-5-11-26(25)27)13-14-30(36)33-17-15-23(16-18-33)34-20-22-8-2-6-12-28(22)32-31(34)37/h2,6,8,12,19,23H,1,3-5,7,9-11,13-18,20H2,(H,32,37)
InChIKeyAKORNLVCGKMSRU-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.45
Rot. Bonds5

About 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 21109795) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID21109795
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cc2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C31H37N3O3/c35-29(27-19-21-7-1-3-9-24(21)25-10-4-5-11-26(25)27)13-14-30(36)33-17-15-23(16-18-33)34-20-22-8-2-6-12-28(22)32-31(34)37/h2,6,8,12,19,23H,1,3-5,7,9-11,13-18,20H2,(H,32,37)
InChIKeyAKORNLVCGKMSRU-UHFFFAOYSA-N
XLogP5.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(2-methoxyphenyl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 21109796
4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanal
CID 87696645
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]piperidine-1-carboxamide
CID 71055661
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
N-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71055645
2-amino-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 21102108
ethane;3-(1-hydroxypiperidin-4-yl)-1,4-dihydroquinazolin-2-one
CID 145302295
2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 173202929
[2-oxo-2-(4-piperidin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055689
(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione
CID 21109880
3-(cyclohexylmethyl)-2-(2-methylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 89009379
3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 12797985

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 21109795) is 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cc2c(c3c1CCCC3)CCCC2.
What is the InChIKey of 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is AKORNLVCGKMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c35-29(27-19-21-7-1-3-9-24(21)25-10-4-5-11-26(25)27)13-14-30(36)33-17-15-23(16-18-33)34-20-22-8-2-6-12-28(22)32-31(34)37/h2,6,8,12,19,23H,1,3-5,7,9-11,13-18,20H2,(H,32,37).
What are the key properties of 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?
1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 499.66 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 21109795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).