cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate

C34H36ClN5O4 — CID 11678886

IUPACcyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(=C2CCN(C(=O)OCC3CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H36ClN5O4/c1-34(11-12-34)44-32(41)38-31(28-18-36-20-39(28)2)27-16-23-4-3-13-37-30(23)29(25-8-7-24(35)17-26(25)27)22-9-14-40(15-10-22)33(42)43-19-21-5-6-21/h3-4,7-8,13,16-18,20-21,31H,5-6,9-12,14-15,19H2,1-2H3,(H,38,41)
InChIKeyQPJMTENRKYIBKV-UHFFFAOYSA-N
MW614.15 g/mol
LogP6.79
Rot. Bonds6

About cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate

cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate (PubChem CID 11678886) has the molecular formula C34H36ClN5O4 and a molecular weight of 614.15 g/mol. Its IUPAC name is cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate
PubChem CID11678886
Molecular FormulaC34H36ClN5O4
Molecular Weight614.15 g/mol
Exact Mass613.25
IUPAC Namecyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate
SMILESCn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(=C2CCN(C(=O)OCC3CC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H36ClN5O4/c1-34(11-12-34)44-32(41)38-31(28-18-36-20-39(28)2)27-16-23-4-3-13-37-30(23)29(25-8-7-24(35)17-26(25)27)22-9-14-40(15-10-22)33(42)43-19-21-5-6-21/h3-4,7-8,13,16-18,20-21,31H,5-6,9-12,14-15,19H2,1-2H3,(H,38,41)
InChIKeyQPJMTENRKYIBKV-UHFFFAOYSA-N
XLogP6.79
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate?
The IUPAC name of cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate (CID 11678886) is cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate is Cn1cncc1C(NC(=O)OC1(C)CC1)C1=Cc2cccnc2C(=C2CCN(C(=O)OCC3CC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate?
The InChIKey is QPJMTENRKYIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O4/c1-34(11-12-34)44-32(41)38-31(28-18-36-20-39(28)2)27-16-23-4-3-13-37-30(23)29(25-8-7-24(35)17-26(25)27)22-9-14-40(15-10-22)33(42)43-19-21-5-6-21/h3-4,7-8,13,16-18,20-21,31H,5-6,9-12,14-15,19H2,1-2H3,(H,38,41).
What are the key properties of cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate?
cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate has a molecular weight of 614.15 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-[13-chloro-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-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 11678886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).