tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate

C28H35N3O5 — CID 58294907

IUPACtert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate
SMILESCOc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30(4)20-11-13-21(14-12-20)35-25-15-22-23(16-24(25)34-5)29-18-31(26(22)32)17-19-9-7-6-8-10-19/h6-10,15-16,18,20-21H,11-14,17H2,1-5H3
InChIKeyVPERDSDXYCXLGG-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate

tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate (PubChem CID 58294907) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate
PubChem CID58294907
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nametert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate
SMILESCOc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30(4)20-11-13-21(14-12-20)35-25-15-22-23(16-24(25)34-5)29-18-31(26(22)32)17-19-9-7-6-8-10-19/h6-10,15-16,18,20-21H,11-14,17H2,1-5H3
InChIKeyVPERDSDXYCXLGG-UHFFFAOYSA-N
XLogP5.01
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate (CID 58294907) is tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate is COc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate?
The InChIKey is VPERDSDXYCXLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-28(2,3)36-27(33)30(4)20-11-13-21(14-12-20)35-25-15-22-23(16-24(25)34-5)29-18-31(26(22)32)17-19-9-7-6-8-10-19/h6-10,15-16,18,20-21H,11-14,17H2,1-5H3.
What are the key properties of tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate has a molecular weight of 493.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-benzyl-7-methoxy-4-oxoquinazolin-6-yl)oxycyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 58294907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).