2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C26H31N5O4 — CID 162458238

IUPAC2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIInChI=1S/C26H31N5O4/c32-22(12-29-26(33)19-6-8-28-25(11-19)30-21-2-1-3-21)15-31-9-7-18-10-23(5-4-20(18)14-31)34-16-24-13-27-17-35-24/h4-6,8,10-11,13,17,21-22,32H,1-3,7,9,12,14-16H2,(H,28,30)(H,29,33)/t22-/m0/s1
InChIKeyTYZVMHFDXSYFMT-QFIPXVFZSA-N
MW477.57 g/mol
LogP2.76
Rot. Bonds10

About 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 162458238) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
PubChem CID162458238
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIInChI=1S/C26H31N5O4/c32-22(12-29-26(33)19-6-8-28-25(11-19)30-21-2-1-3-21)15-31-9-7-18-10-23(5-4-20(18)14-31)34-16-24-13-27-17-35-24/h4-6,8,10-11,13,17,21-22,32H,1-3,7,9,12,14-16H2,(H,28,30)(H,29,33)/t22-/m0/s1
InChIKeyTYZVMHFDXSYFMT-QFIPXVFZSA-N
XLogP2.76
TPSA112.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 162458238) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2cc(OCc3cnco3)ccc2C1)c1ccnc(NC2CCC2)c1.
What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The InChIKey is TYZVMHFDXSYFMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O4/c32-22(12-29-26(33)19-6-8-28-25(11-19)30-21-2-1-3-21)15-31-9-7-18-10-23(5-4-20(18)14-31)34-16-24-13-27-17-35-24/h4-6,8,10-11,13,17,21-22,32H,1-3,7,9,12,14-16H2,(H,28,30)(H,29,33)/t22-/m0/s1.
What are the key properties of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 162458238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).