tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate

C22H27N3O3 — CID 143141149

IUPACtert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate
SMILESC/C=C\C=C(/C=C\C)n1c(CNC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O3/c1-6-8-12-16(11-7-2)25-19(15-23-21(27)28-22(3,4)5)24-18-14-10-9-13-17(18)20(25)26/h6-14H,15H2,1-5H3,(H,23,27)/b8-6-,11-7-,16-12+
InChIKeyBOOCNCSDTSXBOG-SQMFFEPWSA-N
MW381.48 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate

tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate (PubChem CID 143141149) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate
PubChem CID143141149
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate
SMILESC/C=C\C=C(/C=C\C)n1c(CNC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H27N3O3/c1-6-8-12-16(11-7-2)25-19(15-23-21(27)28-22(3,4)5)24-18-14-10-9-13-17(18)20(25)26/h6-14H,15H2,1-5H3,(H,23,27)/b8-6-,11-7-,16-12+
InChIKeyBOOCNCSDTSXBOG-SQMFFEPWSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 144698255
CID 171794171
CID 171794171
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate (CID 143141149) is tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate is C/C=C\C=C(/C=C\C)n1c(CNC(=O)OC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate?
The InChIKey is BOOCNCSDTSXBOG-SQMFFEPWSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-6-8-12-16(11-7-2)25-19(15-23-21(27)28-22(3,4)5)24-18-14-10-9-13-17(18)20(25)26/h6-14H,15H2,1-5H3,(H,23,27)/b8-6-,11-7-,16-12+.
What are the key properties of tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate?
tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-oxoquinazolin-2-yl]methyl]carbamate is sourced from PubChem (CID 143141149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).