tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

C42H53BN4O8 — CID 90271118

IUPACtert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1ccc(CNC2=NCc3ccc(C(=O)N[C@@H](Cc4cccc(C(=O)OC(C)(C)C)c4OC)B4OC5CC6CC(C6(C)C)C5(C)O4)cc3N2)c(OC)c1
InChIInChI=1S/C42H53BN4O8/c1-40(2,3)53-38(49)30-12-10-11-24(36(30)52-9)18-35(43-54-34-20-28-19-33(41(28,4)5)42(34,6)55-43)47-37(48)25-13-14-26-22-44-39(46-31(26)17-25)45-23-27-15-16-29(50-7)21-32(27)51-8/h10-17,21,28,33-35H,18-20,22-23H2,1-9H3,(H,47,48)(H2,44,45,46)/t28?,33?,34?,35-,42?/m0/s1
InChIKeyBVQTXABSDJKSTM-SIKXHMGXSA-N
MW752.72 g/mol
LogP6.35
Rot. Bonds11

About tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (PubChem CID 90271118) has the molecular formula C42H53BN4O8 and a molecular weight of 752.72 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
PubChem CID90271118
Molecular FormulaC42H53BN4O8
Molecular Weight752.72 g/mol
Exact Mass752.40
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
SMILESCOc1ccc(CNC2=NCc3ccc(C(=O)N[C@@H](Cc4cccc(C(=O)OC(C)(C)C)c4OC)B4OC5CC6CC(C6(C)C)C5(C)O4)cc3N2)c(OC)c1
InChIInChI=1S/C42H53BN4O8/c1-40(2,3)53-38(49)30-12-10-11-24(36(30)52-9)18-35(43-54-34-20-28-19-33(41(28,4)5)42(34,6)55-43)47-37(48)25-13-14-26-22-44-39(46-31(26)17-25)45-23-27-15-16-29(50-7)21-32(27)51-8/h10-17,21,28,33-35H,18-20,22-23H2,1-9H3,(H,47,48)(H2,44,45,46)/t28?,33?,34?,35-,42?/m0/s1
InChIKeyBVQTXABSDJKSTM-SIKXHMGXSA-N
XLogP6.35
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate (CID 90271118) is tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is COc1ccc(CNC2=NCc3ccc(C(=O)N[C@@H](Cc4cccc(C(=O)OC(C)(C)C)c4OC)B4OC5CC6CC(C6(C)C)C5(C)O4)cc3N2)c(OC)c1.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
The InChIKey is BVQTXABSDJKSTM-SIKXHMGXSA-N. The full InChI is InChI=1S/C42H53BN4O8/c1-40(2,3)53-38(49)30-12-10-11-24(36(30)52-9)18-35(43-54-34-20-28-19-33(41(28,4)5)42(34,6)55-43)47-37(48)25-13-14-26-22-44-39(46-31(26)17-25)45-23-27-15-16-29(50-7)21-32(27)51-8/h10-17,21,28,33-35H,18-20,22-23H2,1-9H3,(H,47,48)(H2,44,45,46)/t28?,33?,34?,35-,42?/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate has a molecular weight of 752.72 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-1,4-dihydroquinazoline-7-carbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate is sourced from PubChem (CID 90271118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).