2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide

C22H28N4O3 — CID 118554039

IUPAC2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)[nH]c(=O)c1
InChIInChI=1S/C22H28N4O3/c27-19(14-26-9-8-15-4-1-2-5-16(15)13-26)12-23-22(29)17-10-20(25-21(28)11-17)24-18-6-3-7-18/h1-2,4-5,10-11,18-19,27H,3,6-9,12-14H2,(H,23,29)(H2,24,25,28)/t19-/m0/s1
InChIKeyHLSNZOQROARCIT-IBGZPJMESA-N
MW396.49 g/mol
LogP1.49
Rot. Bonds7

About 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide

2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide (PubChem CID 118554039) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide
PubChem CID118554039
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)[nH]c(=O)c1
InChIInChI=1S/C22H28N4O3/c27-19(14-26-9-8-15-4-1-2-5-16(15)13-26)12-23-22(29)17-10-20(25-21(28)11-17)24-18-6-3-7-18/h1-2,4-5,10-11,18-19,27H,3,6-9,12-14H2,(H,23,29)(H2,24,25,28)/t19-/m0/s1
InChIKeyHLSNZOQROARCIT-IBGZPJMESA-N
XLogP1.49
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide with MolForge

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-2-oxopyridine-4-carboxamide
CID 76684956
US11365205, Example 44
CID 139526801
US11485731, Example 1AX
CID 142428223
US11485731, Example 1AP
CID 142428278
US11485731, Example 1I
CID 142428303
US11485731, Example 1BR
CID 142428324
US11485731, Example 1CM
CID 142428364
US11485731, Example 1CK
CID 142428370
US11485731, Example 1AL
CID 142428371
US11485731, Example 1K
CID 149556093
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-pyridin-2-one
CID 76684429
1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide
CID 118934809

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide?
The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide (CID 118554039) is 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)[nH]c(=O)c1.
What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide?
The InChIKey is HLSNZOQROARCIT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19(14-26-9-8-15-4-1-2-5-16(15)13-26)12-23-22(29)17-10-20(25-21(28)11-17)24-18-6-3-7-18/h1-2,4-5,10-11,18-19,27H,3,6-9,12-14H2,(H,23,29)(H2,24,25,28)/t19-/m0/s1.
What are the key properties of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide?
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide is sourced from PubChem (CID 118554039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).