N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide

C26H36N5O2S+ — CID 123328854

IUPACN-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
SMILESCC1CCCC(C)N1C(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3[n+]2C)s1
InChIInChI=1S/C26H35N5O2S/c1-15-9-8-10-16(2)31(15)25(33)21-12-11-20(34-21)19-14-28-23-22(30(19)7)18(13-27-23)24(32)29-17(3)26(4,5)6/h11-17H,8-10H2,1-7H3,(H,29,32)/p+1
InChIKeyMHHYRRVCMBFUFW-UHFFFAOYSA-O
MW482.67 g/mol
LogP4.68
Rot. Bonds4

About N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide

N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide (PubChem CID 123328854) has the molecular formula C26H36N5O2S+ and a molecular weight of 482.67 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
PubChem CID123328854
Molecular FormulaC26H36N5O2S+
Molecular Weight482.67 g/mol
Exact Mass482.26
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide
SMILESCC1CCCC(C)N1C(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3[n+]2C)s1
InChIInChI=1S/C26H35N5O2S/c1-15-9-8-10-16(2)31(15)25(33)21-12-11-20(34-21)19-14-28-23-22(30(19)7)18(13-27-23)24(32)29-17(3)26(4,5)6/h11-17H,8-10H2,1-7H3,(H,29,32)/p+1
InChIKeyMHHYRRVCMBFUFW-UHFFFAOYSA-O
XLogP4.68
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide (CID 123328854) is N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide is CC1CCCC(C)N1C(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NC(C)C(C)(C)C)c3[n+]2C)s1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?
The InChIKey is MHHYRRVCMBFUFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N5O2S/c1-15-9-8-10-16(2)31(15)25(33)21-12-11-20(34-21)19-14-28-23-22(30(19)7)18(13-27-23)24(32)29-17(3)26(4,5)6/h11-17H,8-10H2,1-7H3,(H,29,32)/p+1.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide?
N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2-[5-(2,6-dimethylpiperidine-1-carbonyl)thiophen-2-yl]-1-methyl-5H-pyrrolo[2,3-b]pyrazin-1-ium-7-carboxamide is sourced from PubChem (CID 123328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).