N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide

C23H31N5O2 — CID 118553807

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide
SMILESCc1cnc(NC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H31N5O2/c1-16-11-25-22(27-19-6-8-24-12-19)10-21(16)23(30)26-13-20(29)15-28-9-7-17-4-2-3-5-18(17)14-28/h2-5,10-11,19-20,24,29H,6-9,12-15H2,1H3,(H,25,27)(H,26,30)/t19?,20-/m0/s1
InChIKeyWLCVATJNNDGSOP-ANYOKISRSA-N
MW409.53 g/mol
LogP1.31
Rot. Bonds7

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide (PubChem CID 118553807) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide
PubChem CID118553807
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide
SMILESCc1cnc(NC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H31N5O2/c1-16-11-25-22(27-19-6-8-24-12-19)10-21(16)23(30)26-13-20(29)15-28-9-7-17-4-2-3-5-18(17)14-28/h2-5,10-11,19-20,24,29H,6-9,12-15H2,1H3,(H,25,27)(H,26,30)/t19?,20-/m0/s1
InChIKeyWLCVATJNNDGSOP-ANYOKISRSA-N
XLogP1.31
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide (CID 118553807) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide is Cc1cnc(NC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide?
The InChIKey is WLCVATJNNDGSOP-ANYOKISRSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16-11-25-22(27-19-6-8-24-12-19)10-21(16)23(30)26-13-20(29)15-28-9-7-17-4-2-3-5-18(17)14-28/h2-5,10-11,19-20,24,29H,6-9,12-15H2,1H3,(H,25,27)(H,26,30)/t19?,20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 118553807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).