3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C50H62N8O5 — CID 174158933

IUPAC3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC12CC(C(CNC(=O)OCC1c3ccccc3-c3ccccc31)CN1CCC(c3ccc(Nc4nc(N5CCCCC5)cnc4C(N)=O)cc3)CC1)C2
InChIInChI=1S/C50H62N8O5/c1-49(2,3)46-50(31-58(46)48(61)62)25-34(26-50)35(27-53-47(60)63-30-41-39-13-7-5-11-37(39)38-12-6-8-14-40(38)41)29-56-23-19-33(20-24-56)32-15-17-36(18-16-32)54-45-43(44(51)59)52-28-42(55-45)57-21-9-4-10-22-57/h5-8,11-18,28,33-35,41,46H,4,9-10,19-27,29-31H2,1-3H3,(H2,51,59)(H,53,60)(H,54,55)(H,61,62)
InChIKeyBOQOYHXQDJMMIY-UHFFFAOYSA-N
MW855.10 g/mol
LogP8.45
Rot. Bonds12

About 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 174158933) has the molecular formula C50H62N8O5 and a molecular weight of 855.10 g/mol. Its IUPAC name is 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID174158933
Molecular FormulaC50H62N8O5
Molecular Weight855.10 g/mol
Exact Mass854.48
IUPAC Name3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC12CC(C(CNC(=O)OCC1c3ccccc3-c3ccccc31)CN1CCC(c3ccc(Nc4nc(N5CCCCC5)cnc4C(N)=O)cc3)CC1)C2
InChIInChI=1S/C50H62N8O5/c1-49(2,3)46-50(31-58(46)48(61)62)25-34(26-50)35(27-53-47(60)63-30-41-39-13-7-5-11-37(39)38-12-6-8-14-40(38)41)29-56-23-19-33(20-24-56)32-15-17-36(18-16-32)54-45-43(44(51)59)52-28-42(55-45)57-21-9-4-10-22-57/h5-8,11-18,28,33-35,41,46H,4,9-10,19-27,29-31H2,1-3H3,(H2,51,59)(H,53,60)(H,54,55)(H,61,62)
InChIKeyBOQOYHXQDJMMIY-UHFFFAOYSA-N
XLogP8.45
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.10
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170541329
3-[4-[1-[2-(2-azaspiro[3.3]heptan-6-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 170541321
3-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156525
3-[4-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156495
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 140731353
4-cyclopropylbenzamide;3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201308
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
5-[3-(dimethylcarbamoylamino)piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114616
5-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 129156598
methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
CID 178154164
3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201115

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 174158933) is 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is CC(C)(C)C1N(C(=O)O)CC12CC(C(CNC(=O)OCC1c3ccccc3-c3ccccc31)CN1CCC(c3ccc(Nc4nc(N5CCCCC5)cnc4C(N)=O)cc3)CC1)C2.
What is the InChIKey of 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is BOQOYHXQDJMMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N8O5/c1-49(2,3)46-50(31-58(46)48(61)62)25-34(26-50)35(27-53-47(60)63-30-41-39-13-7-5-11-37(39)38-12-6-8-14-40(38)41)29-56-23-19-33(20-24-56)32-15-17-36(18-16-32)54-45-43(44(51)59)52-28-42(55-45)57-21-9-4-10-22-57/h5-8,11-18,28,33-35,41,46H,4,9-10,19-27,29-31H2,1-3H3,(H2,51,59)(H,53,60)(H,54,55)(H,61,62).
What are the key properties of 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 855.10 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[1-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 174158933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).