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

C30H34ClN5O4 — CID 46231967

IUPACtert-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
SMILESCC(=O)O[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H34ClN5O4/c1-19(37)39-28(25-17-32-18-34(25)5)24-15-20-7-6-10-33-26(20)27(22-9-8-21(31)16-23(22)24)35-11-13-36(14-12-35)29(38)40-30(2,3)4/h6-10,15-18,27-28H,11-14H2,1-5H3/t27-,28+/m0/s1
InChIKeyDGBXLFYRMTXZME-WUFINQPMSA-N
MW564.09 g/mol
LogP5.27
Rot. Bonds4

About 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

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 (PubChem CID 46231967) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID46231967
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Nametert-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
SMILESCC(=O)O[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H34ClN5O4/c1-19(37)39-28(25-17-32-18-34(25)5)24-15-20-7-6-10-33-26(20)27(22-9-8-21(31)16-23(22)24)35-11-13-36(14-12-35)29(38)40-30(2,3)4/h6-10,15-18,27-28H,11-14H2,1-5H3/t27-,28+/m0/s1
InChIKeyDGBXLFYRMTXZME-WUFINQPMSA-N
XLogP5.27
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of 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?
The InChIKey is DGBXLFYRMTXZME-WUFINQPMSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-19(37)39-28(25-17-32-18-34(25)5)24-15-20-7-6-10-33-26(20)27(22-9-8-21(31)16-23(22)24)35-11-13-36(14-12-35)29(38)40-30(2,3)4/h6-10,15-18,27-28H,11-14H2,1-5H3/t27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.09 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46231967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).