2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C32H44N8O2 — CID 138686824

IUPAC2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN(CCO)C(C)(C)C)C5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C32H44N8O2/c1-19(2)28-29(24-16-39-31(33-18-34-39)21(4)20(24)3)35-25-10-11-26(36-30(25)28)40-22-8-9-23(40)15-37(14-22)27(42)17-38(12-13-41)32(5,6)7/h10-11,16,18-19,22-23,35,41H,8-9,12-15,17H2,1-7H3/t22-,23+
InChIKeyFOZVCVMEBBVNMY-ZRZAMGCNSA-N
MW572.76 g/mol
LogP4.29
Rot. Bonds7

About 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 138686824) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID138686824
Molecular FormulaC32H44N8O2
Molecular Weight572.76 g/mol
Exact Mass572.36
IUPAC Name2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN(CCO)C(C)(C)C)C5)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C32H44N8O2/c1-19(2)28-29(24-16-39-31(33-18-34-39)21(4)20(24)3)35-25-10-11-26(36-30(25)28)40-22-8-9-23(40)15-37(14-22)27(42)17-38(12-13-41)32(5,6)7/h10-11,16,18-19,22-23,35,41H,8-9,12-15,17H2,1-7H3/t22-,23+
InChIKeyFOZVCVMEBBVNMY-ZRZAMGCNSA-N
XLogP4.29
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

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Related Compounds

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US10023576, Example 11
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[(1S,5R)-3-[10-[6-(1H-imidazol-2-yl)-3-pyridinyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
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2-[4-[3-[(1S)-1-pyrazolo[1,5-a]pyridin-5-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
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[(1R,5S)-3-[8-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 138686824) is 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is Cc1c(-c2[nH]c3ccc(N4[C@@H]5CC[C@H]4CN(C(=O)CN(CCO)C(C)(C)C)C5)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is FOZVCVMEBBVNMY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C32H44N8O2/c1-19(2)28-29(24-16-39-31(33-18-34-39)21(4)20(24)3)35-25-10-11-26(36-30(25)28)40-22-8-9-23(40)15-37(14-22)27(42)17-38(12-13-41)32(5,6)7/h10-11,16,18-19,22-23,35,41H,8-9,12-15,17H2,1-7H3/t22-,23+.
What are the key properties of 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 572.76 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(2-hydroxyethyl)amino]-1-[(1S,5R)-8-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 138686824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).