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N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C30H34N6O2 — CID 177353521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc(CN2CC=C(c4ccc(C(=O)N(C)C)cc4C)CC2)n3C)[n+]([O-])c1
InChIInChI=1S/C30H34N6O2/c1-20-16-22(30(37)33(3)4)6-8-25(20)21-11-14-35(15-12-21)19-24-17-27-26(10-13-32-29(27)34(24)5)28-9-7-23(31-2)18-36(28)38/h6-11,13,16-18,31H,12,14-15,19H2,1-5H3
InChIKeyITSYQADVUGCCPE-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.21
Rot. Bonds6

About N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177353521) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID177353521
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC NameN,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILESCNc1ccc(-c2ccnc3c2cc(CN2CC=C(c4ccc(C(=O)N(C)C)cc4C)CC2)n3C)[n+]([O-])c1
InChIInChI=1S/C30H34N6O2/c1-20-16-22(30(37)33(3)4)6-8-25(20)21-11-14-35(15-12-21)19-24-17-27-26(10-13-32-29(27)34(24)5)28-9-7-23(31-2)18-36(28)38/h6-11,13,16-18,31H,12,14-15,19H2,1-5H3
InChIKeyITSYQADVUGCCPE-UHFFFAOYSA-N
XLogP4.21
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177353521) is N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccc(-c2ccnc3c2cc(CN2CC=C(c4ccc(C(=O)N(C)C)cc4C)CC2)n3C)[n+]([O-])c1.
What is the InChIKey of N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is ITSYQADVUGCCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-16-22(30(37)33(3)4)6-8-25(20)21-11-14-35(15-12-21)19-24-17-27-26(10-13-32-29(27)34(24)5)28-9-7-23(31-2)18-36(28)38/h6-11,13,16-18,31H,12,14-15,19H2,1-5H3.
What are the key properties of N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[1-[[1-methyl-4-[5-(methylamino)-1-oxidopyridin-1-ium-2-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177353521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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