tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate

C33H46N6O6 — CID 165115196

IUPACtert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate
SMILESCC1Oc2c(cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C#N)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12
InChIInChI=1S/C33H46N6O6/c1-21-27-25(37-15-17-42-18-16-37)9-12-35-33(27,8)39(30(41)45-32(5,6)7)26-19-23(36-24(20-34)28(26)43-21)22-10-13-38(14-11-22)29(40)44-31(2,3)4/h9,12,19,21-22,35H,10-11,13-18H2,1-8H3
InChIKeyBUCJIQBYBKSTLS-UHFFFAOYSA-N
MW622.77 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate

tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate (PubChem CID 165115196) has the molecular formula C33H46N6O6 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate
PubChem CID165115196
Molecular FormulaC33H46N6O6
Molecular Weight622.77 g/mol
Exact Mass622.35
IUPAC Nametert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate
SMILESCC1Oc2c(cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C#N)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12
InChIInChI=1S/C33H46N6O6/c1-21-27-25(37-15-17-42-18-16-37)9-12-35-33(27,8)39(30(41)45-32(5,6)7)26-19-23(36-24(20-34)28(26)43-21)22-10-13-38(14-11-22)29(40)44-31(2,3)4/h9,12,19,21-22,35H,10-11,13-18H2,1-8H3
InChIKeyBUCJIQBYBKSTLS-UHFFFAOYSA-N
XLogP5.01
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate
CID 165115200
tert-butyl 12-cyano-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114343
tert-butyl 4-[4-[(3-cyano-6-morpholin-4-ylpyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
CID 167687876
tert-butyl 12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114181
tert-butyl 3-[4-(9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidine-1-carboxylate
CID 164545903
tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
CID 140870951
tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 167141580
tert-butyl 4-[6-(6-cyano-8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 168743375
tert-butyl 3-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 165114962
tert-butyl 4-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 171104527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate?
The IUPAC name of tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate (CID 165115196) is tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate.
What is the SMILES notation for tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate?
The canonical SMILES for tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate is CC1Oc2c(cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C#N)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12.
What is the InChIKey of tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate?
The InChIKey is BUCJIQBYBKSTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O6/c1-21-27-25(37-15-17-42-18-16-37)9-12-35-33(27,8)39(30(41)45-32(5,6)7)26-19-23(36-24(20-34)28(26)43-21)22-10-13-38(14-11-22)29(40)44-31(2,3)4/h9,12,19,21-22,35H,10-11,13-18H2,1-8H3.
What are the key properties of tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate?
tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate is sourced from PubChem (CID 165115196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).