tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C35H42Cl2N6O2 — CID 170117998

IUPACtert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESC/C(=C\C=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1Cl
InChIInChI=1S/C35H42Cl2N6O2/c1-21-11-8-9-13-23(21)14-10-12-22(2)29-28(36)16-27-31(30(29)37)38-33(42-19-26(20-42)40(6)7)39-32(27)41-17-24-15-25(18-41)43(24)34(44)45-35(3,4)5/h8-14,16,24-26H,15,17-20H2,1-7H3/b14-10-,22-12+
InChIKeyUVUJASFJDGGWEN-CIQAXZLMSA-N
MW649.67 g/mol
LogP7.31
Rot. Bonds6

About tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 170117998) has the molecular formula C35H42Cl2N6O2 and a molecular weight of 649.67 g/mol. Its IUPAC name is tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID170117998
Molecular FormulaC35H42Cl2N6O2
Molecular Weight649.67 g/mol
Exact Mass648.27
IUPAC Nametert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESC/C(=C\C=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1Cl
InChIInChI=1S/C35H42Cl2N6O2/c1-21-11-8-9-13-23(21)14-10-12-22(2)29-28(36)16-27-31(30(29)37)38-33(42-19-26(20-42)40(6)7)39-32(27)41-17-24-15-25(18-41)43(24)34(44)45-35(3,4)5/h8-14,16,24-26H,15,17-20H2,1-7H3/b14-10-,22-12+
InChIKeyUVUJASFJDGGWEN-CIQAXZLMSA-N
XLogP7.31
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 170117998) is tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is C/C(=C\C=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc(N3CC(N(C)C)C3)nc2c1Cl.
What is the InChIKey of tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is UVUJASFJDGGWEN-CIQAXZLMSA-N. The full InChI is InChI=1S/C35H42Cl2N6O2/c1-21-11-8-9-13-23(21)14-10-12-22(2)29-28(36)16-27-31(30(29)37)38-33(42-19-26(20-42)40(6)7)39-32(27)41-17-24-15-25(18-41)43(24)34(44)45-35(3,4)5/h8-14,16,24-26H,15,17-20H2,1-7H3/b14-10-,22-12+.
What are the key properties of tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6,8-dichloro-2-[3-(dimethylamino)azetidin-1-yl]-7-[(2E,4Z)-5-(2-methylphenyl)penta-2,4-dien-2-yl]quinazolin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 170117998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).