tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

C37H42ClFN8O2 — CID 171811829

IUPACtert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CCCN3CCC(n4cnc(-c5ccc(F)cc5)c4-c4ccnc(N)n4)CC3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C37H42ClFN8O2/c1-37(2,3)49-36(48)45-20-14-28-29-21-25(38)7-10-31(29)46(32(28)22-45)17-4-16-44-18-12-27(13-19-44)47-23-42-33(24-5-8-26(39)9-6-24)34(47)30-11-15-41-35(40)43-30/h5-11,15,21,23,27H,4,12-14,16-20,22H2,1-3H3,(H2,40,41,43)
InChIKeyNNOVNWWVWCHSQF-UHFFFAOYSA-N
MW685.25 g/mol
LogP7.36
Rot. Bonds7

About tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate

tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (PubChem CID 171811829) has the molecular formula C37H42ClFN8O2 and a molecular weight of 685.25 g/mol. Its IUPAC name is tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
PubChem CID171811829
Molecular FormulaC37H42ClFN8O2
Molecular Weight685.25 g/mol
Exact Mass684.31
IUPAC Nametert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CCCN3CCC(n4cnc(-c5ccc(F)cc5)c4-c4ccnc(N)n4)CC3)c3ccc(Cl)cc23)C1
InChIInChI=1S/C37H42ClFN8O2/c1-37(2,3)49-36(48)45-20-14-28-29-21-25(38)7-10-31(29)46(32(28)22-45)17-4-16-44-18-12-27(13-19-44)47-23-42-33(24-5-8-26(39)9-6-24)34(47)30-11-15-41-35(40)43-30/h5-11,15,21,23,27H,4,12-14,16-20,22H2,1-3H3,(H2,40,41,43)
InChIKeyNNOVNWWVWCHSQF-UHFFFAOYSA-N
XLogP7.36
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.25
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate (CID 171811829) is tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n(CCCN3CCC(n4cnc(-c5ccc(F)cc5)c4-c4ccnc(N)n4)CC3)c3ccc(Cl)cc23)C1.
What is the InChIKey of tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NNOVNWWVWCHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN8O2/c1-37(2,3)49-36(48)45-20-14-28-29-21-25(38)7-10-31(29)46(32(28)22-45)17-4-16-44-18-12-27(13-19-44)47-23-42-33(24-5-8-26(39)9-6-24)34(47)30-11-15-41-35(40)43-30/h5-11,15,21,23,27H,4,12-14,16-20,22H2,1-3H3,(H2,40,41,43).
What are the key properties of tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate?
tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate has a molecular weight of 685.25 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 171811829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).