carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol

C16H21N3O3 — CID 160534123

IUPACcarbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol
SMILESCCc1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](O)C1.O=C=O
InChIInChI=1S/C15H21N3O.CO2/c1-2-10-9-17-15-13(6-7-16-15)14(10)18-11-4-3-5-12(19)8-11;2-1-3/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,16,17,18);/t11-,12-;/m0./s1
InChIKeyQVXVDWIKMZIRCQ-FXMYHANSSA-N
MW303.36 g/mol
LogP2.26
Rot. Bonds3

About carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol

carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol (PubChem CID 160534123) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecarbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol
PubChem CID160534123
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namecarbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol
SMILESCCc1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](O)C1.O=C=O
InChIInChI=1S/C15H21N3O.CO2/c1-2-10-9-17-15-13(6-7-16-15)14(10)18-11-4-3-5-12(19)8-11;2-1-3/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,16,17,18);/t11-,12-;/m0./s1
InChIKeyQVXVDWIKMZIRCQ-FXMYHANSSA-N
XLogP2.26
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-[(1S,3S)-3-methylcyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 159825842
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595375
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392
4-[[(1R,3R)-3-[tri(propan-2-yl)silyloxymethyl]cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 67278383

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol (CID 160534123) is carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol is CCc1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](O)C1.O=C=O.
What is the InChIKey of carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is QVXVDWIKMZIRCQ-FXMYHANSSA-N. The full InChI is InChI=1S/C15H21N3O.CO2/c1-2-10-9-17-15-13(6-7-16-15)14(10)18-11-4-3-5-12(19)8-11;2-1-3/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,16,17,18);/t11-,12-;/m0./s1.
What are the key properties of carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol?
carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 303.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 160534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).