propan-2-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

C28H32ClN5O3 — CID 10346645

IUPACpropan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C28H32ClN5O3/c1-18(2)37-28(35)34-12-10-33(11-13-34)26-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)26)27(36-4)24-16-30-17-32(24)3/h5-9,14-18,26-27H,10-13H2,1-4H3/t26-,27?/m0/s1
InChIKeyLCKRSSIAQRBMCQ-QBHOUYDASA-N
MW522.05 g/mol
LogP4.96
Rot. Bonds5

About propan-2-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

propan-2-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 10346645) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is propan-2-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 Namepropan-2-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 CID10346645
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Namepropan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C28H32ClN5O3/c1-18(2)37-28(35)34-12-10-33(11-13-34)26-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)26)27(36-4)24-16-30-17-32(24)3/h5-9,14-18,26-27H,10-13H2,1-4H3/t26-,27?/m0/s1
InChIKeyLCKRSSIAQRBMCQ-QBHOUYDASA-N
XLogP4.96
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-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 propan-2-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 10346645) is propan-2-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 propan-2-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 propan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of propan-2-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 LCKRSSIAQRBMCQ-QBHOUYDASA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-18(2)37-28(35)34-12-10-33(11-13-34)26-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)26)27(36-4)24-16-30-17-32(24)3/h5-9,14-18,26-27H,10-13H2,1-4H3/t26-,27?/m0/s1.
What are the key properties of propan-2-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?
propan-2-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 522.05 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-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 10346645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).