tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C38H39N9O4 — CID 118388127

IUPACtert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2c3nccc(-c4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(C6=CC=C6)cncc5n4)c3n3cc(C)nc23)c(OC)c1
InChIInChI=1S/C38H39N9O4/c1-23-21-46-32-27(12-13-40-35(32)47(36(46)41-23)22-25-10-11-26(49-5)18-30(25)50-6)33-42-29-20-39-19-28(24-8-7-9-24)31(29)34(43-33)44-14-16-45(17-15-44)37(48)51-38(2,3)4/h7-13,18-21H,14-17,22H2,1-6H3
InChIKeyHUQRKQNFFJGLAJ-UHFFFAOYSA-N
MW685.79 g/mol
LogP6.07
Rot. Bonds7

About tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118388127) has the molecular formula C38H39N9O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID118388127
Molecular FormulaC38H39N9O4
Molecular Weight685.79 g/mol
Exact Mass685.31
IUPAC Nametert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2c3nccc(-c4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(C6=CC=C6)cncc5n4)c3n3cc(C)nc23)c(OC)c1
InChIInChI=1S/C38H39N9O4/c1-23-21-46-32-27(12-13-40-35(32)47(36(46)41-23)22-25-10-11-26(49-5)18-30(25)50-6)33-42-29-20-39-19-28(24-8-7-9-24)31(29)34(43-33)44-14-16-45(17-15-44)37(48)51-38(2,3)4/h7-13,18-21H,14-17,22H2,1-6H3
InChIKeyHUQRKQNFFJGLAJ-UHFFFAOYSA-N
XLogP6.07
TPSA125.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118388127) is tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2c3nccc(-c4nc(N5CCN(C(=O)OC(C)(C)C)CC5)c5c(C6=CC=C6)cncc5n4)c3n3cc(C)nc23)c(OC)c1.
What is the InChIKey of tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is HUQRKQNFFJGLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N9O4/c1-23-21-46-32-27(12-13-40-35(32)47(36(46)41-23)22-25-10-11-26(49-5)18-30(25)50-6)33-42-29-20-39-19-28(24-8-7-9-24)31(29)34(43-33)44-14-16-45(17-15-44)37(48)51-38(2,3)4/h7-13,18-21H,14-17,22H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 685.79 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(cyclobutadienyl)-2-[7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-12-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118388127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).