N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C29H33N5O3 — CID 164514418

IUPACN-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3n2CCNC3)C2C[C@@H]3C[C@H]3C2)cc1
InChIInChI=1S/C29H33N5O3/c1-17-9-11-34(37)18(2)26(17)19-3-5-23(6-4-19)31-29(36)27(22-14-20-13-21(20)15-22)32-28(35)25-8-7-24-16-30-10-12-33(24)25/h3-9,11,20-22,27,30H,10,12-16H2,1-2H3,(H,31,36)(H,32,35)/t20-,21-,27-/m0/s1
InChIKeyQDMAYUFNRRQTCM-IZVMNLJQSA-N
MW499.62 g/mol
LogP3.29
Rot. Bonds6

About N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 164514418) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID164514418
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3n2CCNC3)C2C[C@@H]3C[C@H]3C2)cc1
InChIInChI=1S/C29H33N5O3/c1-17-9-11-34(37)18(2)26(17)19-3-5-23(6-4-19)31-29(36)27(22-14-20-13-21(20)15-22)32-28(35)25-8-7-24-16-30-10-12-33(24)25/h3-9,11,20-22,27,30H,10,12-16H2,1-2H3,(H,31,36)(H,32,35)/t20-,21-,27-/m0/s1
InChIKeyQDMAYUFNRRQTCM-IZVMNLJQSA-N
XLogP3.29
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514376
N-[1-cycloheptyl-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425451
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 163275691
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425387
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425432
N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963865
N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 175963882
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
N-[(1R)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514380
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963876

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 164514418) is N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3n2CCNC3)C2C[C@@H]3C[C@H]3C2)cc1.
What is the InChIKey of N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is QDMAYUFNRRQTCM-IZVMNLJQSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-17-9-11-34(37)18(2)26(17)19-3-5-23(6-4-19)31-29(36)27(22-14-20-13-21(20)15-22)32-28(35)25-8-7-24-16-30-10-12-33(24)25/h3-9,11,20-22,27,30H,10,12-16H2,1-2H3,(H,31,36)(H,32,35)/t20-,21-,27-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 164514418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).