1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C51H66FN9 — CID 155184349

IUPAC1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C1CCC(N2Cc3cc(N4CCC5(CCN(CCC6CCN(c7ncc(C8c9[nH]c%10ccccc%10c9CCN8CC(C)(C)F)cn7)CC6)CC5)CC4)ccc3C2=C)C(=C)N1
InChIInChI=1S/C51H66FN9/c1-35-10-13-46(36(2)55-35)61-33-39-30-41(11-12-42(39)37(61)3)58-28-20-51(21-29-58)18-26-57(27-19-51)22-14-38-15-23-59(24-16-38)49-53-31-40(32-54-49)48-47-44(17-25-60(48)34-50(4,5)52)43-8-6-7-9-45(43)56-47/h6-9,11-12,30-32,38,46,48,55-56H,1-3,10,13-29,33-34H2,4-5H3
InChIKeyMCJGJAZQQNKAQC-UHFFFAOYSA-N
MW824.15 g/mol
LogP9.21
Rot. Bonds9

About 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155184349) has the molecular formula C51H66FN9 and a molecular weight of 824.15 g/mol. Its IUPAC name is 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID155184349
Molecular FormulaC51H66FN9
Molecular Weight824.15 g/mol
Exact Mass823.54
IUPAC Name1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C1CCC(N2Cc3cc(N4CCC5(CCN(CCC6CCN(c7ncc(C8c9[nH]c%10ccccc%10c9CCN8CC(C)(C)F)cn7)CC6)CC5)CC4)ccc3C2=C)C(=C)N1
InChIInChI=1S/C51H66FN9/c1-35-10-13-46(36(2)55-35)61-33-39-30-41(11-12-42(39)37(61)3)58-28-20-51(21-29-58)18-26-57(27-19-51)22-14-38-15-23-59(24-16-38)49-53-31-40(32-54-49)48-47-44(17-25-60(48)34-50(4,5)52)43-8-6-7-9-45(43)56-47/h6-9,11-12,30-32,38,46,48,55-56H,1-3,10,13-29,33-34H2,4-5H3
InChIKeyMCJGJAZQQNKAQC-UHFFFAOYSA-N
XLogP9.21
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.15
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155184349) is 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C1CCC(N2Cc3cc(N4CCC5(CCN(CCC6CCN(c7ncc(C8c9[nH]c%10ccccc%10c9CCN8CC(C)(C)F)cn7)CC6)CC5)CC4)ccc3C2=C)C(=C)N1.
What is the InChIKey of 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is MCJGJAZQQNKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66FN9/c1-35-10-13-46(36(2)55-35)61-33-39-30-41(11-12-42(39)37(61)3)58-28-20-51(21-29-58)18-26-57(27-19-51)22-14-38-15-23-59(24-16-38)49-53-31-40(32-54-49)48-47-44(17-25-60(48)34-50(4,5)52)43-8-6-7-9-45(43)56-47/h6-9,11-12,30-32,38,46,48,55-56H,1-3,10,13-29,33-34H2,4-5H3.
What are the key properties of 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 824.15 g/mol, XLogP of 9.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155184349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).