tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate

C28H34ClN5O4 — CID 177056148

IUPACtert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate
SMILESCCn1c(N(C)[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H34ClN5O4/c1-6-34-24(35)21-18-20(29)12-13-22(21)30-26(34)31(5)23(19-10-8-7-9-11-19)25(36)32-14-16-33(17-15-32)27(37)38-28(2,3)4/h7-13,18,23H,6,14-17H2,1-5H3/t23-/m1/s1
InChIKeyWIPHZIZAMNMQIY-HSZRJFAPSA-N
MW540.06 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate (PubChem CID 177056148) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate
PubChem CID177056148
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Nametert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate
SMILESCCn1c(N(C)[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C28H34ClN5O4/c1-6-34-24(35)21-18-20(29)12-13-22(21)30-26(34)31(5)23(19-10-8-7-9-11-19)25(36)32-14-16-33(17-15-32)27(37)38-28(2,3)4/h7-13,18,23H,6,14-17H2,1-5H3/t23-/m1/s1
InChIKeyWIPHZIZAMNMQIY-HSZRJFAPSA-N
XLogP4.33
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
CID 177055989
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
6-chloro-3-ethyl-2-(1-oxo-2-phenyl-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 177056292
2,6-dichloro-3-ethylquinazolin-4-one
CID 114692904
2-[1-[2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]azetidin-3-yl]-N-methylacetamide
CID 177055973
1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-fluorophenyl)-1-methylurea
CID 42715157
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[4-[2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-2-phenylacetyl]piperazin-1-yl]piperidine-1-carboxylate
CID 66754935
tert-butyl 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 177054434
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate (CID 177056148) is tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate is CCn1c(N(C)[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate?
The InChIKey is WIPHZIZAMNMQIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-6-34-24(35)21-18-20(29)12-13-22(21)30-26(34)31(5)23(19-10-8-7-9-11-19)25(36)32-14-16-33(17-15-32)27(37)38-28(2,3)4/h7-13,18,23H,6,14-17H2,1-5H3/t23-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 177056148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).