tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

C34H40ClN5O5 — CID 11671814

IUPACtert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(O)(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H40ClN5O5/c1-32(2,3)45-31(42)40-15-10-22(11-16-40)34(43)26-9-8-23(35)18-24(26)25(17-21-7-6-14-37-29(21)34)28(27-19-36-20-39(27)5)38-30(41)44-33(4)12-13-33/h6-9,14,17-20,22,28,43H,10-13,15-16H2,1-5H3,(H,38,41)
InChIKeyXACDFWMQTOTHQD-UHFFFAOYSA-N
MW634.18 g/mol
LogP6.23
Rot. Bonds5

About tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (PubChem CID 11671814) has the molecular formula C34H40ClN5O5 and a molecular weight of 634.18 g/mol. Its IUPAC name is tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
PubChem CID11671814
Molecular FormulaC34H40ClN5O5
Molecular Weight634.18 g/mol
Exact Mass633.27
IUPAC Nametert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(O)(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H40ClN5O5/c1-32(2,3)45-31(42)40-15-10-22(11-16-40)34(43)26-9-8-23(35)18-24(26)25(17-21-7-6-14-37-29(21)34)28(27-19-36-20-39(27)5)38-30(41)44-33(4)12-13-33/h6-9,14,17-20,22,28,43H,10-13,15-16H2,1-5H3,(H,38,41)
InChIKeyXACDFWMQTOTHQD-UHFFFAOYSA-N
XLogP6.23
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate (CID 11671814) is tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is Cn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(O)(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
The InChIKey is XACDFWMQTOTHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O5/c1-32(2,3)45-31(42)40-15-10-22(11-16-40)34(43)26-9-8-23(35)18-24(26)25(17-21-7-6-14-37-29(21)34)28(27-19-36-20-39(27)5)38-30(41)44-33(4)12-13-33/h6-9,14,17-20,22,28,43H,10-13,15-16H2,1-5H3,(H,38,41).
What are the key properties of tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate has a molecular weight of 634.18 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-chloro-2-hydroxy-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11671814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).