N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine

C29H37N7O3 — CID 174141024

IUPACN-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
SMILESCOc1cc(N2CCCC2CN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2CC(C)(C)c3nc(C)ccc32)ccn1
InChIInChI=1S/C29H37N7O3/c1-19-9-10-23-28(31-19)29(2,3)18-35(23)20-11-12-30-27(14-20)32-22-15-25(36(37)38)24(16-26(22)39-6)34-13-7-8-21(34)17-33(4)5/h9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,30,32)
InChIKeyVXVKZNLUCAPUEO-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.41
Rot. Bonds8

About N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine

N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine (PubChem CID 174141024) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
PubChem CID174141024
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC NameN-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
SMILESCOc1cc(N2CCCC2CN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2CC(C)(C)c3nc(C)ccc32)ccn1
InChIInChI=1S/C29H37N7O3/c1-19-9-10-23-28(31-19)29(2,3)18-35(23)20-11-12-30-27(14-20)32-22-15-25(36(37)38)24(16-26(22)39-6)34-13-7-8-21(34)17-33(4)5/h9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,30,32)
InChIKeyVXVKZNLUCAPUEO-UHFFFAOYSA-N
XLogP5.41
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine?
The IUPAC name of N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine (CID 174141024) is N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine.
What is the SMILES notation for N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine?
The canonical SMILES for N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine is COc1cc(N2CCCC2CN(C)C)c([N+](=O)[O-])cc1Nc1cc(N2CC(C)(C)c3nc(C)ccc32)ccn1.
What is the InChIKey of N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine?
The InChIKey is VXVKZNLUCAPUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-19-9-10-23-28(31-19)29(2,3)18-35(23)20-11-12-30-27(14-20)32-22-15-25(36(37)38)24(16-26(22)39-6)34-13-7-8-21(34)17-33(4)5/h9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,30,32).
What are the key properties of N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine?
N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine has a molecular weight of 531.66 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine is sourced from PubChem (CID 174141024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).