[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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

C39H49ClN8O5 — CID 11308675

IUPAC[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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
SMILESCOC1(C(=O)NC(C2=Cc3cccnc3C(N3CCN(C(=O)OC4CCN(C(=O)NC(C)(C)C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C39H49ClN8O5/c1-38(2,3)44-36(50)47-15-10-27(11-16-47)53-37(51)48-19-17-46(18-20-48)34-28-9-8-26(40)22-29(28)30(21-25-7-6-14-42-32(25)34)33(31-23-41-24-45(31)4)43-35(49)39(52-5)12-13-39/h6-9,14,21-24,27,33-34H,10-13,15-20H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyIEBNGHLQYRGYCM-UHFFFAOYSA-N
MW745.33 g/mol
LogP5.18
Rot. Bonds7

About [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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

[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 11308675) has the molecular formula C39H49ClN8O5 and a molecular weight of 745.33 g/mol. Its IUPAC name is [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 Name[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 CID11308675
Molecular FormulaC39H49ClN8O5
Molecular Weight745.33 g/mol
Exact Mass744.35
IUPAC Name[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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
SMILESCOC1(C(=O)NC(C2=Cc3cccnc3C(N3CCN(C(=O)OC4CCN(C(=O)NC(C)(C)C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C39H49ClN8O5/c1-38(2,3)44-36(50)47-15-10-27(11-16-47)53-37(51)48-19-17-46(18-20-48)34-28-9-8-26(40)22-29(28)30(21-25-7-6-14-42-32(25)34)33(31-23-41-24-45(31)4)43-35(49)39(52-5)12-13-39/h6-9,14,21-24,27,33-34H,10-13,15-20H2,1-5H3,(H,43,49)(H,44,50)
InChIKeyIEBNGHLQYRGYCM-UHFFFAOYSA-N
XLogP5.18
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.33
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 11308675) is [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 COC1(C(=O)NC(C2=Cc3cccnc3C(N3CCN(C(=O)OC4CCN(C(=O)NC(C)(C)C)CC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1.
What is the InChIKey of [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 IEBNGHLQYRGYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN8O5/c1-38(2,3)44-36(50)47-15-10-27(11-16-47)53-37(51)48-19-17-46(18-20-48)34-28-9-8-26(40)22-29(28)30(21-25-7-6-14-42-32(25)34)33(31-23-41-24-45(31)4)43-35(49)39(52-5)12-13-39/h6-9,14,21-24,27,33-34H,10-13,15-20H2,1-5H3,(H,43,49)(H,44,50).
What are the key properties of [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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?
[1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 745.33 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoyl)piperidin-4-yl] 4-[13-chloro-10-[[(1-methoxycyclopropanecarbonyl)amino]-(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 11308675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).