N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide

C27H32N6O — CID 22498869

IUPACN-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
SMILESCC1(C)CNCc2cc(NC(=O)c3cccnc3NCc3ccnc(N4CCCC4)c3)ccc21
InChIInChI=1S/C27H32N6O/c1-27(2)18-28-17-20-15-21(7-8-23(20)27)32-26(34)22-6-5-10-30-25(22)31-16-19-9-11-29-24(14-19)33-12-3-4-13-33/h5-11,14-15,28H,3-4,12-13,16-18H2,1-2H3,(H,30,31)(H,32,34)
InChIKeyCRDJJRVVLADGOV-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.32
Rot. Bonds6

About N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide

N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide (PubChem CID 22498869) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
PubChem CID22498869
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
SMILESCC1(C)CNCc2cc(NC(=O)c3cccnc3NCc3ccnc(N4CCCC4)c3)ccc21
InChIInChI=1S/C27H32N6O/c1-27(2)18-28-17-20-15-21(7-8-23(20)27)32-26(34)22-6-5-10-30-25(22)31-16-19-9-11-29-24(14-19)33-12-3-4-13-33/h5-11,14-15,28H,3-4,12-13,16-18H2,1-2H3,(H,30,31)(H,32,34)
InChIKeyCRDJJRVVLADGOV-UHFFFAOYSA-N
XLogP4.32
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498856
N-[3,3-dimethyl-1-(pyrrolidin-1-ylmethyl)-2H-indol-6-yl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10456774
N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-[[2-(1-piperidin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
CID 22249397
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249437
N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498918
2-[1-(2-aminopyrimidin-4-yl)ethylamino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)benzamide
CID 59017466
2-[(2-morpholin-4-yl-4-pyridinyl)methylamino]-N-[3-(1-pyrrolidin-2-ylethoxy)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 22498960
N-(4-cyclohexylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249467
N-[1-[4-[hydroxy(dimethyl)silyl]butanoyl]-3,3-dimethyl-2H-indol-6-yl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 149238261
N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498997
2-(methylamino)-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 84575067
N-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 11349748

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide (CID 22498869) is N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide is CC1(C)CNCc2cc(NC(=O)c3cccnc3NCc3ccnc(N4CCCC4)c3)ccc21.
What is the InChIKey of N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The InChIKey is CRDJJRVVLADGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-27(2)18-28-17-20-15-21(7-8-23(20)27)32-26(34)22-6-5-10-30-25(22)31-16-19-9-11-29-24(14-19)33-12-3-4-13-33/h5-11,14-15,28H,3-4,12-13,16-18H2,1-2H3,(H,30,31)(H,32,34).
What are the key properties of N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide?
N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 22498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).