[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C22H28N2O3 — CID 136803505

IUPAC[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H28N2O3/c25-21(27-17-13-12-15-6-1-2-7-16(15)14-17)11-5-10-20-23-19-9-4-3-8-18(19)22(26)24-20/h3-4,8-9,15-17H,1-2,5-7,10-14H2,(H,23,24,26)/t15-,16+,17+/m0/s1
InChIKeyXKWXVTRBMUPCON-GVDBMIGSSA-N
MW368.48 g/mol
LogP4.15
Rot. Bonds5

About [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 136803505) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

Compound Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
PubChem CID136803505
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C22H28N2O3/c25-21(27-17-13-12-15-6-1-2-7-16(15)14-17)11-5-10-20-23-19-9-4-3-8-18(19)22(26)24-20/h3-4,8-9,15-17H,1-2,5-7,10-14H2,(H,23,24,26)/t15-,16+,17+/m0/s1
InChIKeyXKWXVTRBMUPCON-GVDBMIGSSA-N
XLogP4.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate with MolForge

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Related Compounds

oxolan-2-ylmethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300052
2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 137168934
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648
[(3R)-2-oxooxolan-3-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831841
2-propan-2-yloxyethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300073
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137296710
2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782885
N-methyl-4-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenoxyethyl)butanamide
CID 135976954
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
4-(4-oxo-3H-quinazolin-2-yl)-N,N-bis(prop-2-enyl)butanamide
CID 137306035

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 136803505) is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.
What is the SMILES notation for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The canonical SMILES for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is O=C(CCCc1nc2ccccc2c(=O)[nH]1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
The InChIKey is XKWXVTRBMUPCON-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-21(27-17-13-12-15-6-1-2-7-16(15)14-17)11-5-10-20-23-19-9-4-3-8-18(19)22(26)24-20/h3-4,8-9,15-17H,1-2,5-7,10-14H2,(H,23,24,26)/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?
[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 368.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 136803505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).