oxan-4-yl 4-[(2S)-13-chloro-10-[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

C30H34ClN5O4 — CID 10460523

IUPACoxan-4-yl 4-[(2S)-13-chloro-10-[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
SMILESCOC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H34ClN5O4/c1-34-19-32-18-26(34)29(38-2)25-16-20-4-3-9-33-27(20)28(23-6-5-21(31)17-24(23)25)35-10-12-36(13-11-35)30(37)40-22-7-14-39-15-8-22/h3-6,9,16-19,22,28-29H,7-8,10-15H2,1-2H3/t28-,29?/m0/s1
InChIKeyPYXGEUYPSBIUQI-XLTVJXRZSA-N
MW564.09 g/mol
LogP4.73
Rot. Bonds5

About oxan-4-yl 4-[(2S)-13-chloro-10-[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

oxan-4-yl 4-[(2S)-13-chloro-10-[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 (PubChem CID 10460523) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is oxan-4-yl 4-[(2S)-13-chloro-10-[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.

Molecular Properties

Compound Nameoxan-4-yl 4-[(2S)-13-chloro-10-[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
PubChem CID10460523
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Nameoxan-4-yl 4-[(2S)-13-chloro-10-[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
SMILESCOC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H34ClN5O4/c1-34-19-32-18-26(34)29(38-2)25-16-20-4-3-9-33-27(20)28(23-6-5-21(31)17-24(23)25)35-10-12-36(13-11-35)30(37)40-22-7-14-39-15-8-22/h3-6,9,16-19,22,28-29H,7-8,10-15H2,1-2H3/t28-,29?/m0/s1
InChIKeyPYXGEUYPSBIUQI-XLTVJXRZSA-N
XLogP4.73
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze oxan-4-yl 4-[(2S)-13-chloro-10-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[(2S)-13-chloro-10-[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?
The IUPAC name of oxan-4-yl 4-[(2S)-13-chloro-10-[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 10460523) is oxan-4-yl 4-[(2S)-13-chloro-10-[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.
What is the SMILES notation for oxan-4-yl 4-[(2S)-13-chloro-10-[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?
The canonical SMILES for oxan-4-yl 4-[(2S)-13-chloro-10-[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 is COC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of oxan-4-yl 4-[(2S)-13-chloro-10-[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?
The InChIKey is PYXGEUYPSBIUQI-XLTVJXRZSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-34-19-32-18-26(34)29(38-2)25-16-20-4-3-9-33-27(20)28(23-6-5-21(31)17-24(23)25)35-10-12-36(13-11-35)30(37)40-22-7-14-39-15-8-22/h3-6,9,16-19,22,28-29H,7-8,10-15H2,1-2H3/t28-,29?/m0/s1.
What are the key properties of oxan-4-yl 4-[(2S)-13-chloro-10-[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?
oxan-4-yl 4-[(2S)-13-chloro-10-[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 has a molecular weight of 564.09 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[(2S)-13-chloro-10-[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 is sourced from PubChem (CID 10460523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).