tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate

C28H31N5O4 — CID 167487737

IUPACtert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate
SMILESC=CC(=O)N1CC(c2cc3c(Nc4ccc5c(c4)CCN5C(=O)OC(C)(C)C)ncnc3cc2OC)C1
InChIInChI=1S/C28H31N5O4/c1-6-25(34)32-14-18(15-32)20-12-21-22(13-24(20)36-5)29-16-30-26(21)31-19-7-8-23-17(11-19)9-10-33(23)27(35)37-28(2,3)4/h6-8,11-13,16,18H,1,9-10,14-15H2,2-5H3,(H,29,30,31)
InChIKeySYCULAOVRWVXAB-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate (PubChem CID 167487737) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate
PubChem CID167487737
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Nametert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate
SMILESC=CC(=O)N1CC(c2cc3c(Nc4ccc5c(c4)CCN5C(=O)OC(C)(C)C)ncnc3cc2OC)C1
InChIInChI=1S/C28H31N5O4/c1-6-25(34)32-14-18(15-32)20-12-21-22(13-24(20)36-5)29-16-30-26(21)31-19-7-8-23-17(11-19)9-10-33(23)27(35)37-28(2,3)4/h6-8,11-13,16,18H,1,9-10,14-15H2,2-5H3,(H,29,30,31)
InChIKeySYCULAOVRWVXAB-UHFFFAOYSA-N
XLogP4.79
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate (CID 167487737) is tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate is C=CC(=O)N1CC(c2cc3c(Nc4ccc5c(c4)CCN5C(=O)OC(C)(C)C)ncnc3cc2OC)C1.
What is the InChIKey of tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate?
The InChIKey is SYCULAOVRWVXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-6-25(34)32-14-18(15-32)20-12-21-22(13-24(20)36-5)29-16-30-26(21)31-19-7-8-23-17(11-19)9-10-33(23)27(35)37-28(2,3)4/h6-8,11-13,16,18H,1,9-10,14-15H2,2-5H3,(H,29,30,31).
What are the key properties of tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-yl]amino]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 167487737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).