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

C26H32N6O3 — CID 157320509

IUPAC2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]n3)ccc2C1)c1ccnc(CC2CCC2)c1
InChIInChI=1S/C26H32N6O3/c33-24(14-28-26(34)20-6-8-27-22(11-20)10-18-2-1-3-18)16-32-9-7-19-12-25(5-4-21(19)15-32)35-17-23-13-29-31-30-23/h4-6,8,11-13,18,24,33H,1-3,7,9-10,14-17H2,(H,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyCIXYZCYMLWILDZ-DEOSSOPVSA-N
MW476.58 g/mol
LogP2.27
Rot. Bonds10

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

2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 157320509) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
PubChem CID157320509
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]n3)ccc2C1)c1ccnc(CC2CCC2)c1
InChIInChI=1S/C26H32N6O3/c33-24(14-28-26(34)20-6-8-27-22(11-20)10-18-2-1-3-18)16-32-9-7-19-12-25(5-4-21(19)15-32)35-17-23-13-29-31-30-23/h4-6,8,11-13,18,24,33H,1-3,7,9-10,14-17H2,(H,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyCIXYZCYMLWILDZ-DEOSSOPVSA-N
XLogP2.27
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 158892245
6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
CID 162278233
N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-[(1-propanoylpiperidin-4-yl)methyl]pyridine-4-carboxamide
CID 158450710
N-[(2S)-3-chloro-2-hydroxypropyl]-2-(cyclobutylmethyl)pyridine-4-carboxamide;2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;4-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yloxymethyl)-1,3-oxazole
CID 160777949
2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672362
2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
CID 158442202
5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide
CID 158398889
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide;sulfane
CID 157236135
2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 160856212
2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 166672193
2-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
CID 159845835

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 157320509) is 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]n3)ccc2C1)c1ccnc(CC2CCC2)c1.
What is the InChIKey of 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The InChIKey is CIXYZCYMLWILDZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N6O3/c33-24(14-28-26(34)20-6-8-27-22(11-20)10-18-2-1-3-18)16-32-9-7-19-12-25(5-4-21(19)15-32)35-17-23-13-29-31-30-23/h4-6,8,11-13,18,24,33H,1-3,7,9-10,14-17H2,(H,28,34)(H,29,30,31)/t24-/m0/s1.
What are the key properties of 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 157320509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).