1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone

C28H37N6O+ — CID 126970790

IUPAC1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cnn(C[C@H]2C[NH2+][C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1
InChIInChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1
InChIKeyCLHWAAAYYHMVJX-ZJSXRUAMSA-O
MW473.65 g/mol
LogP2.14
Rot. Bonds6

About 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 126970790) has the molecular formula C28H37N6O+ and a molecular weight of 473.65 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID126970790
Molecular FormulaC28H37N6O+
Molecular Weight473.65 g/mol
Exact Mass473.30
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cnn(C[C@H]2C[NH2+][C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1
InChIInChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1
InChIKeyCLHWAAAYYHMVJX-ZJSXRUAMSA-O
XLogP2.14
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

FR-194921
CID 9821511
1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
CID 132186817
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
N-[2-(2-methyl-8,9-dihydro-7H-cyclopenta[c]pyrazolo[1,5-a]pyridin-9-yl)ethyl]propanamide
CID 25025104
(E)-N-hydroxy-3-[4-[1-[2-(2-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 44234773
N-[2-(2-methyl-8,9-dihydro-7H-cyclopenta[c]pyrazolo[1,5-a]pyridin-9-yl)ethyl]acetamide
CID 59145922
(E)-N-hydroxy-3-[4-[1-[2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 87290521
1-Benzyl-4-[3-(Pyridin-4-Yl)-2,4,6,7-Tetrahydro-5h-Pyrazolo[4,3-C]pyridin-5-Yl]pyridin-2(1h)-One
CID 91819624
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
CID 121277778
2-(dimethylamino)-N-(4-(2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)acetamide
CID 10179913
N-(4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)phenyl)-2-(pyrrolidin-1-yl)acetamide
CID 10273926
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CID 24792097

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone (CID 126970790) is 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone is Cc1cnn(C[C@H]2C[NH2+][C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)c1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is CLHWAAAYYHMVJX-ZJSXRUAMSA-O. The full InChI is InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 473.65 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 126970790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).