(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C22H30N6O4 — CID 88975203

IUPAC(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(N)=NOC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N6O4/c1-12(23)27-32-20(29)17-11-25-19-16(7-8-24-19)18(17)26-13-9-14-5-6-15(10-13)28(14)21(30)31-22(2,3)4/h7-8,11,13-15H,5-6,9-10H2,1-4H3,(H2,23,27)(H2,24,25,26)/t13?,14-,15+
InChIKeyYQAODSUJAIXOQT-GOOCMWNKSA-N
MW442.52 g/mol
LogP3.35
Rot. Bonds4

About (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 88975203) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID88975203
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(N)=NOC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N6O4/c1-12(23)27-32-20(29)17-11-25-19-16(7-8-24-19)18(17)26-13-9-14-5-6-15(10-13)28(14)21(30)31-22(2,3)4/h7-8,11,13-15H,5-6,9-10H2,1-4H3,(H2,23,27)(H2,24,25,26)/t13?,14-,15+
InChIKeyYQAODSUJAIXOQT-GOOCMWNKSA-N
XLogP3.35
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792176
methyl 4-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 70792225
[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 87206460
4-[[(1R,5S)-8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792171
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
4-[(1,1-dioxothian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277869

Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 88975203) is (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(N)=NOC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YQAODSUJAIXOQT-GOOCMWNKSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-12(23)27-32-20(29)17-11-25-19-16(7-8-24-19)18(17)26-13-9-14-5-6-15(10-13)28(14)21(30)31-22(2,3)4/h7-8,11,13-15H,5-6,9-10H2,1-4H3,(H2,23,27)(H2,24,25,26)/t13?,14-,15+.
What are the key properties of (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
(1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoethylideneamino) 4-[[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 88975203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).