tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C51H58Cl3N11O4 — CID 167694827

IUPACtert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(CN)nc2cc(Cl)ccc12.CN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(Cl)nc2cc(Cl)ccc12
InChIInChI=1S/C26H31ClN6O2.C25H27Cl2N5O2/c1-25(2,3)35-24(34)33-15-26(16-33)13-32(14-26)19-7-5-6-18(11-19)31(4)23-20-9-8-17(27)10-21(20)29-22(12-28)30-23;1-24(2,3)34-23(33)32-14-25(15-32)12-31(13-25)18-7-5-6-17(11-18)30(4)21-19-9-8-16(26)10-20(19)28-22(27)29-21/h5-11H,12-16,28H2,1-4H3;5-11H,12-15H2,1-4H3
InChIKeyXMLPBFFFIREECX-UHFFFAOYSA-N
MW995.46 g/mol
LogP10.33
Rot. Bonds7

About tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 167694827) has the molecular formula C51H58Cl3N11O4 and a molecular weight of 995.46 g/mol. Its IUPAC name is tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID167694827
Molecular FormulaC51H58Cl3N11O4
Molecular Weight995.46 g/mol
Exact Mass993.37
IUPAC Nametert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(CN)nc2cc(Cl)ccc12.CN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(Cl)nc2cc(Cl)ccc12
InChIInChI=1S/C26H31ClN6O2.C25H27Cl2N5O2/c1-25(2,3)35-24(34)33-15-26(16-33)13-32(14-26)19-7-5-6-18(11-19)31(4)23-20-9-8-17(27)10-21(20)29-22(12-28)30-23;1-24(2,3)34-23(33)32-14-25(15-32)12-31(13-25)18-7-5-6-17(11-18)30(4)21-19-9-8-16(26)10-20(19)28-22(27)29-21/h5-11H,12-16,28H2,1-4H3;5-11H,12-15H2,1-4H3
InChIKeyXMLPBFFFIREECX-UHFFFAOYSA-N
XLogP10.33
TPSA149.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.46
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
CID 58475478
tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101944
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101946
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156536383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 167694827) is tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(CN)nc2cc(Cl)ccc12.CN(c1cccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c1)c1nc(Cl)nc2cc(Cl)ccc12.
What is the InChIKey of tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is XMLPBFFFIREECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2.C25H27Cl2N5O2/c1-25(2,3)35-24(34)33-15-26(16-33)13-32(14-26)19-7-5-6-18(11-19)31(4)23-20-9-8-17(27)10-21(20)29-22(12-28)30-23;1-24(2,3)34-23(33)32-14-25(15-32)12-31(13-25)18-7-5-6-17(11-18)30(4)21-19-9-8-16(26)10-20(19)28-22(27)29-21/h5-11H,12-16,28H2,1-4H3;5-11H,12-15H2,1-4H3.
What are the key properties of tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 995.46 g/mol, XLogP of 10.33, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[[2-(aminomethyl)-7-chloroquinazolin-4-yl]-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[3-[(2,7-dichloroquinazolin-4-yl)-methylamino]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 167694827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).