tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C34H49FN6O2 — CID 167088924

IUPACtert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESC[C@@H]1Cc2c([nH]c3c2=CCCC=3)C(c2cnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C34H49FN6O2/c1-23-19-26-25-9-7-8-10-27(25)38-28(26)29(41(23)22-33(5,6)35)24-20-36-30(37-21-24)39-15-11-34(12-16-39)13-17-40(18-14-34)31(42)43-32(2,3)4/h9-10,20-21,23,29,38H,7-8,11-19,22H2,1-6H3/t23-,29?/m1/s1
InChIKeySCWQLCRWPORUCL-WIZGVZBGSA-N
MW592.80 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 167088924) has the molecular formula C34H49FN6O2 and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID167088924
Molecular FormulaC34H49FN6O2
Molecular Weight592.80 g/mol
Exact Mass592.39
IUPAC Nametert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESC[C@@H]1Cc2c([nH]c3c2=CCCC=3)C(c2cnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)CC3)nc2)N1CC(C)(C)F
InChIInChI=1S/C34H49FN6O2/c1-23-19-26-25-9-7-8-10-27(25)38-28(26)29(41(23)22-33(5,6)35)24-20-36-30(37-21-24)39-15-11-34(12-16-39)13-17-40(18-14-34)31(42)43-32(2,3)4/h9-10,20-21,23,29,38H,7-8,11-19,22H2,1-6H3/t23-,29?/m1/s1
InChIKeySCWQLCRWPORUCL-WIZGVZBGSA-N
XLogP4.86
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 167088924) is tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is C[C@@H]1Cc2c([nH]c3c2=CCCC=3)C(c2cnc(N3CCC4(CCN(C(=O)OC(C)(C)C)CC4)CC3)nc2)N1CC(C)(C)F.
What is the InChIKey of tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is SCWQLCRWPORUCL-WIZGVZBGSA-N. The full InChI is InChI=1S/C34H49FN6O2/c1-23-19-26-25-9-7-8-10-27(25)38-28(26)29(41(23)22-33(5,6)35)24-20-36-30(37-21-24)39-15-11-34(12-16-39)13-17-40(18-14-34)31(42)43-32(2,3)4/h9-10,20-21,23,29,38H,7-8,11-19,22H2,1-6H3/t23-,29?/m1/s1.
What are the key properties of tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 592.80 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,6,7,9-hexahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 167088924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).