4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide

C24H26N4O2 — CID 173495474

IUPAC4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide
SMILESCO[C@@]1(C)C=CC(CCCC(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)=CC1
InChIInChI=1S/C24H26N4O2/c1-24(30-2)10-8-17(9-11-24)4-3-5-23(29)28-22-13-20-12-18(21-15-26-27-16-21)6-7-19(20)14-25-22/h6-10,12-16H,3-5,11H2,1-2H3,(H,26,27)(H,25,28,29)/t24-/m0/s1
InChIKeyQTRFSYMVSHJCIQ-DEOSSOPVSA-N
MW402.50 g/mol
LogP5.03
Rot. Bonds7

About 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide

4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide (PubChem CID 173495474) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide.

Molecular Properties

Compound Name4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide
PubChem CID173495474
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide
SMILESCO[C@@]1(C)C=CC(CCCC(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)=CC1
InChIInChI=1S/C24H26N4O2/c1-24(30-2)10-8-17(9-11-24)4-3-5-23(29)28-22-13-20-12-18(21-15-26-27-16-21)6-7-19(20)14-25-22/h6-10,12-16H,3-5,11H2,1-2H3,(H,26,27)(H,25,28,29)/t24-/m0/s1
InChIKeyQTRFSYMVSHJCIQ-DEOSSOPVSA-N
XLogP5.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide?
The IUPAC name of 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide (CID 173495474) is 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide.
What is the SMILES notation for 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide?
The canonical SMILES for 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide is CO[C@@]1(C)C=CC(CCCC(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)=CC1.
What is the InChIKey of 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide?
The InChIKey is QTRFSYMVSHJCIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-24(30-2)10-8-17(9-11-24)4-3-5-23(29)28-22-13-20-12-18(21-15-26-27-16-21)6-7-19(20)14-25-22/h6-10,12-16H,3-5,11H2,1-2H3,(H,26,27)(H,25,28,29)/t24-/m0/s1.
What are the key properties of 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide?
4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide has a molecular weight of 402.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide is sourced from PubChem (CID 173495474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).