tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine

C42H56N8O4 — CID 122689931

IUPACtert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1nnn(C)c1-c1cnc2c3cc(N4C[C@@H](C)O[C@@H](C)C4)ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H38N6O2.C9H18N2O2/c1-21-19-38(20-22(2)41-21)27-10-11-29-28(17-27)31-30(16-26(18-34-31)32-23(3)35-36-37(32)4)39(29)33(24-8-6-5-7-9-24)25-12-14-40-15-13-25;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,16-18,21-22,25,33H,12-15,19-20H2,1-4H3;10H,4-7H2,1-3H3/t21-,22+,33-;/m1./s1
InChIKeyWVPFTCPFVJIROC-ZPPHYIESSA-N
MW736.96 g/mol
LogP6.75
Rot. Bonds5

About tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine

tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine (PubChem CID 122689931) has the molecular formula C42H56N8O4 and a molecular weight of 736.96 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine
PubChem CID122689931
Molecular FormulaC42H56N8O4
Molecular Weight736.96 g/mol
Exact Mass736.44
IUPAC Nametert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1nnn(C)c1-c1cnc2c3cc(N4C[C@@H](C)O[C@@H](C)C4)ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H38N6O2.C9H18N2O2/c1-21-19-38(20-22(2)41-21)27-10-11-29-28(17-27)31-30(16-26(18-34-31)32-23(3)35-36-37(32)4)39(29)33(24-8-6-5-7-9-24)25-12-14-40-15-13-25;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,16-18,21-22,25,33H,12-15,19-20H2,1-4H3;10H,4-7H2,1-3H3/t21-,22+,33-;/m1./s1
InChIKeyWVPFTCPFVJIROC-ZPPHYIESSA-N
XLogP6.75
TPSA111.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine?
The IUPAC name of tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine (CID 122689931) is tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine is CC(C)(C)OC(=O)N1CCNCC1.Cc1nnn(C)c1-c1cnc2c3cc(N4C[C@@H](C)O[C@@H](C)C4)ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine?
The InChIKey is WVPFTCPFVJIROC-ZPPHYIESSA-N. The full InChI is InChI=1S/C33H38N6O2.C9H18N2O2/c1-21-19-38(20-22(2)41-21)27-10-11-29-28(17-27)31-30(16-26(18-34-31)32-23(3)35-36-37(32)4)39(29)33(24-8-6-5-7-9-24)25-12-14-40-15-13-25;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,16-18,21-22,25,33H,12-15,19-20H2,1-4H3;10H,4-7H2,1-3H3/t21-,22+,33-;/m1./s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine?
tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine has a molecular weight of 736.96 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;(2S,6R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 122689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).