N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide

C20H24N2O3 — CID 91777302

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc2cnccc12
InChIInChI=1S/C20H24N2O3/c1-14(2)7-11-25-19-8-10-24-13-18(19)22-20(23)17-5-3-4-15-12-21-9-6-16(15)17/h3-7,9,12,18-19H,8,10-11,13H2,1-2H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyQBFGUNXGARJEKA-MOPGFXCFSA-N
MW340.42 g/mol
LogP3.10
Rot. Bonds5

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide (PubChem CID 91777302) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
PubChem CID91777302
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc2cnccc12
InChIInChI=1S/C20H24N2O3/c1-14(2)7-11-25-19-8-10-24-13-18(19)22-20(23)17-5-3-4-15-12-21-9-6-16(15)17/h3-7,9,12,18-19H,8,10-11,13H2,1-2H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyQBFGUNXGARJEKA-MOPGFXCFSA-N
XLogP3.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide (CID 91777302) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc2cnccc12.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide?
The InChIKey is QBFGUNXGARJEKA-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(2)7-11-25-19-8-10-24-13-18(19)22-20(23)17-5-3-4-15-12-21-9-6-16(15)17/h3-7,9,12,18-19H,8,10-11,13H2,1-2H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide is sourced from PubChem (CID 91777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).