[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H25N5O3 — CID 87206460

IUPAC[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC/C(N)=N/OC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C20H25N5O3/c1-10(21)25-28-19(26)15-9-23-18-14(2-3-22-18)17(15)24-16-12-4-11-5-13(16)8-20(27,6-11)7-12/h2-3,9,11-13,16,27H,4-8H2,1H3,(H2,21,25)(H2,22,23,24)/t11?,12-,13+,16?,20?
InChIKeyZVFZMYCFCZTJAY-SYWHAFBASA-N
MW383.45 g/mol
LogP2.36
Rot. Bonds4

About [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 87206460) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID87206460
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC/C(N)=N/OC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C20H25N5O3/c1-10(21)25-28-19(26)15-9-23-18-14(2-3-22-18)17(15)24-16-12-4-11-5-13(16)8-20(27,6-11)7-12/h2-3,9,11-13,16,27H,4-8H2,1H3,(H2,21,25)(H2,22,23,24)/t11?,12-,13+,16?,20?
InChIKeyZVFZMYCFCZTJAY-SYWHAFBASA-N
XLogP2.36
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 157468591
4-[(5-hydroxy-2-adamantyl)amino]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792279
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
N-[(4-cyanophenyl)methyl]-4-[(5-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792178
(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
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 66924315
ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate
CID 123462747
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
N'-hydroxy-4-[[(2R,7S)-1-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboximidamide
CID 173032256
4-[(5-hydroxy-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155177696
4-[(5-hydroxy-2-adamantyl)amino]-1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 164744203

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 87206460) is [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C/C(N)=N/OC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZVFZMYCFCZTJAY-SYWHAFBASA-N. The full InChI is InChI=1S/C20H25N5O3/c1-10(21)25-28-19(26)15-9-23-18-14(2-3-22-18)17(15)24-16-12-4-11-5-13(16)8-20(27,6-11)7-12/h2-3,9,11-13,16,27H,4-8H2,1H3,(H2,21,25)(H2,22,23,24)/t11?,12-,13+,16?,20?.
What are the key properties of [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 87206460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).