tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate

C38H40N6O5 — CID 136642865

IUPACtert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C)c3c4c(c(-c5ccc(OC)cc5)nc32)c(=O)[nH]c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc24)cc1
InChIInChI=1S/C38H40N6O5/c1-23-31-32-29-16-11-26(42-17-19-43(20-18-42)37(46)49-38(2,3)4)21-30(29)39-36(45)33(32)34(25-9-14-28(48-6)15-10-25)40-35(31)44(41-23)22-24-7-12-27(47-5)13-8-24/h7-16,21H,17-20,22H2,1-6H3,(H,39,45)
InChIKeyNXSSHNRSMRLBNV-UHFFFAOYSA-N
MW660.78 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate

tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate (PubChem CID 136642865) has the molecular formula C38H40N6O5 and a molecular weight of 660.78 g/mol. Its IUPAC name is tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
PubChem CID136642865
Molecular FormulaC38H40N6O5
Molecular Weight660.78 g/mol
Exact Mass660.31
IUPAC Nametert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(Cn2nc(C)c3c4c(c(-c5ccc(OC)cc5)nc32)c(=O)[nH]c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc24)cc1
InChIInChI=1S/C38H40N6O5/c1-23-31-32-29-16-11-26(42-17-19-43(20-18-42)37(46)49-38(2,3)4)21-30(29)39-36(45)33(32)34(25-9-14-28(48-6)15-10-25)40-35(31)44(41-23)22-24-7-12-27(47-5)13-8-24/h7-16,21H,17-20,22H2,1-6H3,(H,39,45)
InChIKeyNXSSHNRSMRLBNV-UHFFFAOYSA-N
XLogP6.52
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
CID 146635364
IHMT-PI3Kdelta-372
CID 146635374
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635376
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
CID 146635384
IHMT-PI3Kdelta-372 S-isomer
CID 146635413
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635415
2-[1-[4-Amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146635422
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[4-(4-morpholinylcarbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259789
Tert-butyl 4-{6-[(2,6-dimethylphenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxylate
CID 16009083
[4-[2-(4-Methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone
CID 44602404
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-4-one
CID 162643283
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylquinazolin-4-one
CID 162648097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate (CID 136642865) is tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(C)c3c4c(c(-c5ccc(OC)cc5)nc32)c(=O)[nH]c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc24)cc1.
What is the InChIKey of tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
The InChIKey is NXSSHNRSMRLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O5/c1-23-31-32-29-16-11-26(42-17-19-43(20-18-42)37(46)49-38(2,3)4)21-30(29)39-36(45)33(32)34(25-9-14-28(48-6)15-10-25)40-35(31)44(41-23)22-24-7-12-27(47-5)13-8-24/h7-16,21H,17-20,22H2,1-6H3,(H,39,45).
What are the key properties of tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate has a molecular weight of 660.78 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-(4-methoxyphenyl)-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 136642865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).