oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C34H42ClN7O4 — CID 85117799

IUPACoxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H42ClN7O4/c1-34(2,3)39-32(43)38-30(28-20-36-21-40(28)4)27-18-22-6-5-11-37-29(22)31(25-8-7-23(35)19-26(25)27)41-12-14-42(15-13-41)33(44)46-24-9-16-45-17-10-24/h5-8,11,18-21,24,30-31H,9-10,12-17H2,1-4H3,(H2,38,39,43)
InChIKeyQBXQUYKVZVZOOS-UHFFFAOYSA-N
MW648.21 g/mol
LogP5.18
Rot. Bonds5

About oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 85117799) has the molecular formula C34H42ClN7O4 and a molecular weight of 648.21 g/mol. Its IUPAC name is oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID85117799
Molecular FormulaC34H42ClN7O4
Molecular Weight648.21 g/mol
Exact Mass647.30
IUPAC Nameoxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H42ClN7O4/c1-34(2,3)39-32(43)38-30(28-20-36-21-40(28)4)27-18-22-6-5-11-37-29(22)31(25-8-7-23(35)19-26(25)27)41-12-14-42(15-13-41)33(44)46-24-9-16-45-17-10-24/h5-8,11,18-21,24,30-31H,9-10,12-17H2,1-4H3,(H2,38,39,43)
InChIKeyQBXQUYKVZVZOOS-UHFFFAOYSA-N
XLogP5.18
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.21
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122524
propan-2-yl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122532
tert-butyl 4-[(2S)-10-[(R)-acetyloxy-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46231967
4-[(2S)-13-chloro-10-[(R)-hydroxy-(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]-N-cyclohexylpiperazine-1-carboxamide
CID 46232039
N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(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]piperazine-1-carboxamide
CID 46232040
cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(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]piperazine-1-carboxylate
CID 46232103
cyclohexyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122525
cyclohexyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122547
tert-butyl 4-[(2S)-13-chloro-10-[(S)-methoxy-(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]piperazine-1-carboxylate
CID 10030088
tert-butyl 4-[(2S)-13-chloro-10-[(R)-methoxy-(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]piperazine-1-carboxylate
CID 10414799
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407106

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 85117799) is oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is QBXQUYKVZVZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN7O4/c1-34(2,3)39-32(43)38-30(28-20-36-21-40(28)4)27-18-22-6-5-11-37-29(22)31(25-8-7-23(35)19-26(25)27)41-12-14-42(15-13-41)33(44)46-24-9-16-45-17-10-24/h5-8,11,18-21,24,30-31H,9-10,12-17H2,1-4H3,(H2,38,39,43).
What are the key properties of oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 648.21 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 85117799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).