N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide

C26H29N5O3S — CID 166093247

IUPACN-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@H]1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C26H29N5O3S/c1-30(35(2,33)34)22-10-12-31(16-22)21-6-3-17(4-7-21)20-14-24(25(27)29-15-20)18-5-8-23-19(13-18)9-11-28-26(23)32/h3-8,13-15,22H,9-12,16H2,1-2H3,(H2,27,29)(H,28,32)/t22-/m0/s1
InChIKeyWRCGDAVWBCTFHA-QFIPXVFZSA-N
MW491.62 g/mol
LogP2.75
Rot. Bonds5

About N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide

N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 166093247) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID166093247
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@H]1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C26H29N5O3S/c1-30(35(2,33)34)22-10-12-31(16-22)21-6-3-17(4-7-21)20-14-24(25(27)29-15-20)18-5-8-23-19(13-18)9-11-28-26(23)32/h3-8,13-15,22H,9-12,16H2,1-2H3,(H2,27,29)(H,28,32)/t22-/m0/s1
InChIKeyWRCGDAVWBCTFHA-QFIPXVFZSA-N
XLogP2.75
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166093189
6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094183
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 161005705
6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094151
6-[2-amino-5-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093133
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 166093247) is N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is CN([C@H]1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)C1)S(C)(=O)=O.
What is the InChIKey of N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is WRCGDAVWBCTFHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-30(35(2,33)34)22-10-12-31(16-22)21-6-3-17(4-7-21)20-14-24(25(27)29-15-20)18-5-8-23-19(13-18)9-11-28-26(23)32/h3-8,13-15,22H,9-12,16H2,1-2H3,(H2,27,29)(H,28,32)/t22-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166093247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).