lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine

C30H44AlLiN6O2 — CID 158473013

IUPAClithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cccnc12.CN1CCC[C@H]1Cc1c[nH]c2cccnc12.[AlH3].[H-].[Li+]
InChIInChI=1S/C17H23N3O2.C13H17N3.Al.Li.4H/c1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;1-16-7-3-4-11(16)8-10-9-15-12-5-2-6-14-13(10)12;;;;;;/h4,7-8,11,13,19H,5-6,9-10H2,1-3H3;2,5-6,9,11,15H,3-4,7-8H2,1H3;;;;;;/q;;;+1;;;;-1/t13-;11-;;;;;;/m00....../s1
InChIKeyYDOVFZDBSPUOSZ-BZSLONOBSA-N
MW554.65 g/mol
LogP1.64
Rot. Bonds4

About lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine

lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 158473013) has the molecular formula C30H44AlLiN6O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Namelithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID158473013
Molecular FormulaC30H44AlLiN6O2
Molecular Weight554.65 g/mol
Exact Mass554.35
IUPAC Namelithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cccnc12.CN1CCC[C@H]1Cc1c[nH]c2cccnc12.[AlH3].[H-].[Li+]
InChIInChI=1S/C17H23N3O2.C13H17N3.Al.Li.4H/c1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;1-16-7-3-4-11(16)8-10-9-15-12-5-2-6-14-13(10)12;;;;;;/h4,7-8,11,13,19H,5-6,9-10H2,1-3H3;2,5-6,9,11,15H,3-4,7-8H2,1H3;;;;;;/q;;;+1;;;;-1/t13-;11-;;;;;;/m00....../s1
InChIKeyYDOVFZDBSPUOSZ-BZSLONOBSA-N
XLogP1.64
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine with MolForge

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Related Compounds

(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815155
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
CID 172443906
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CID 69556727
Pyridoporphyrin
CID 136410115
Methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 23113769
Tert-butyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 67255664
tert-butyl 3-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-ylamino)piperidine-1-carboxylate
CID 67959652
tert-butyl 1-(5-(5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-yl)piperidin-4-ylcarbamate
CID 67960079
tert-butyl N-[1-(3-fluorophenyl)ethyl]-N-[2-(5-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate
CID 68321118
(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-(4-fluorobenzyl)-carbamic acid tert-butyl ester
CID 68704797
tert-butyl 1-(5-(5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-3-yl)piperidin-4-ylcarbamate
CID 86709774

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine (CID 158473013) is lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine is CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cccnc12.CN1CCC[C@H]1Cc1c[nH]c2cccnc12.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is YDOVFZDBSPUOSZ-BZSLONOBSA-N. The full InChI is InChI=1S/C17H23N3O2.C13H17N3.Al.Li.4H/c1-17(2,3)22-16(21)20-9-5-6-13(20)10-12-11-19-14-7-4-8-18-15(12)14;1-16-7-3-4-11(16)8-10-9-15-12-5-2-6-14-13(10)12;;;;;;/h4,7-8,11,13,19H,5-6,9-10H2,1-3H3;2,5-6,9,11,15H,3-4,7-8H2,1H3;;;;;;/q;;;+1;;;;-1/t13-;11-;;;;;;/m00....../s1.
What are the key properties of lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine?
lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 554.65 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;tert-butyl (2S)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate;hydride;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 158473013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).