N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H30N4O3 — CID 69434633

IUPACN-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCc3ccc(Oc4ccnc(C(=O)NC)c4)cc3C2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-4-5-19-6-9-22(10-7-19)30-27(33)31-15-13-20-8-11-23(16-21(20)18-31)34-24-12-14-29-25(17-24)26(32)28-2/h6-12,14,16-17H,3-5,13,15,18H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyFDYTUVFYPBFUTM-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.17
Rot. Bonds7

About N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 69434633) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID69434633
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCc1ccc(NC(=O)N2CCc3ccc(Oc4ccnc(C(=O)NC)c4)cc3C2)cc1
InChIInChI=1S/C27H30N4O3/c1-3-4-5-19-6-9-22(10-7-19)30-27(33)31-15-13-20-8-11-23(16-21(20)18-31)34-24-12-14-29-25(17-24)26(32)28-2/h6-12,14,16-17H,3-5,13,15,18H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyFDYTUVFYPBFUTM-UHFFFAOYSA-N
XLogP5.17
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 66721650
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 160554517
N-(4-fluorophenyl)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydroindole-1-carboxamide
CID 90939443
4-[[7-[(3-butylphenyl)carbamoyl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
CID 71188055
4-[4-[3-(1,3-dihydro-2-benzofuran-5-ylamino)-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674639
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
N-(4-butylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 53145309
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 66721233

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 69434633) is N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCc1ccc(NC(=O)N2CCc3ccc(Oc4ccnc(C(=O)NC)c4)cc3C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FDYTUVFYPBFUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-4-5-19-6-9-22(10-7-19)30-27(33)31-15-13-20-8-11-23(16-21(20)18-31)34-24-12-14-29-25(17-24)26(32)28-2/h6-12,14,16-17H,3-5,13,15,18H2,1-2H3,(H,28,32)(H,30,33).
What are the key properties of N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 69434633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).