tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate

C28H37ClN4O3 — CID 69074256

IUPACtert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)C(NCC(C)(C)NC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H37ClN4O3/c1-18(2)23(30-17-28(6,7)32-26(35)36-27(3,4)5)24-31-22-15-20(29)13-14-21(22)25(34)33(24)16-19-11-9-8-10-12-19/h8-15,18,23,30H,16-17H2,1-7H3,(H,32,35)
InChIKeyVFCXYIYZDCZSBL-UHFFFAOYSA-N
MW513.08 g/mol
LogP5.69
Rot. Bonds8

About tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate (PubChem CID 69074256) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
PubChem CID69074256
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC Nametert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)C(NCC(C)(C)NC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H37ClN4O3/c1-18(2)23(30-17-28(6,7)32-26(35)36-27(3,4)5)24-31-22-15-20(29)13-14-21(22)25(34)33(24)16-19-11-9-8-10-12-19/h8-15,18,23,30H,16-17H2,1-7H3,(H,32,35)
InChIKeyVFCXYIYZDCZSBL-UHFFFAOYSA-N
XLogP5.69
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate (CID 69074256) is tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate is CC(C)C(NCC(C)(C)NC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is VFCXYIYZDCZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-18(2)23(30-17-28(6,7)32-26(35)36-27(3,4)5)24-31-22-15-20(29)13-14-21(22)25(34)33(24)16-19-11-9-8-10-12-19/h8-15,18,23,30H,16-17H2,1-7H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 513.08 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 69074256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).