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

C34H40ClN7O4 — CID 11204505

IUPACpiperidin-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)OC4CCNCC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C34H40ClN7O4/c1-40-21-37-20-28(40)30(39-32(43)34(45-2)9-10-34)27-18-22-4-3-11-38-29(22)31(25-6-5-23(35)19-26(25)27)41-14-16-42(17-15-41)33(44)46-24-7-12-36-13-8-24/h3-6,11,18-21,24,30-31,36H,7-10,12-17H2,1-2H3,(H,39,43)
InChIKeyPUUGRGLLQXHSSG-UHFFFAOYSA-N
MW646.19 g/mol
LogP3.95
Rot. Bonds7

About 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

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 11204505) has the molecular formula C34H40ClN7O4 and a molecular weight of 646.19 g/mol. Its IUPAC name is 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 Namepiperidin-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 CID11204505
Molecular FormulaC34H40ClN7O4
Molecular Weight646.19 g/mol
Exact Mass645.28
IUPAC Namepiperidin-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)OC4CCNCC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1
InChIInChI=1S/C34H40ClN7O4/c1-40-21-37-20-28(40)30(39-32(43)34(45-2)9-10-34)27-18-22-4-3-11-38-29(22)31(25-6-5-23(35)19-26(25)27)41-14-16-42(17-15-41)33(44)46-24-7-12-36-13-8-24/h3-6,11,18-21,24,30-31,36H,7-10,12-17H2,1-2H3,(H,39,43)
InChIKeyPUUGRGLLQXHSSG-UHFFFAOYSA-N
XLogP3.95
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.19
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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 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 11204505) is 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 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 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)OC4CCNCC4)CC3)c3ccc(Cl)cc32)c2cncn2C)CC1.
What is the InChIKey of 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 PUUGRGLLQXHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN7O4/c1-40-21-37-20-28(40)30(39-32(43)34(45-2)9-10-34)27-18-22-4-3-11-38-29(22)31(25-6-5-23(35)19-26(25)27)41-14-16-42(17-15-41)33(44)46-24-7-12-36-13-8-24/h3-6,11,18-21,24,30-31,36H,7-10,12-17H2,1-2H3,(H,39,43).
What are the key properties of 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?
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 646.19 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).