N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C25H28N4O2 — CID 45215598

IUPACN-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCn1cc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N4O2/c1-28-15-21(24(27-28)19-6-3-2-4-7-19)17-29-12-11-18-9-10-22(14-20(18)16-29)26-25(30)23-8-5-13-31-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-17H2,1H3,(H,26,30)
InChIKeyAMNYHIHGDBCMRK-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.76
Rot. Bonds5

About N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 45215598) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID45215598
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCn1cc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c(-c2ccccc2)n1
InChIInChI=1S/C25H28N4O2/c1-28-15-21(24(27-28)19-6-3-2-4-7-19)17-29-12-11-18-9-10-22(14-20(18)16-29)26-25(30)23-8-5-13-31-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-17H2,1H3,(H,26,30)
InChIKeyAMNYHIHGDBCMRK-UHFFFAOYSA-N
XLogP3.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45171333
N-[2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 24791649
N-[2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45180223
N-[2-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45244491
N-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45183582
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45195102
(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25364240
(2R)-N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25297833
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)oxolane-2-carboxamide
CID 16835050
(2R)-N-[2-(3-fluoro-4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97274157
(2R)-N-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278659

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 45215598) is N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is Cn1cc(CN2CCc3ccc(NC(=O)C4CCCO4)cc3C2)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is AMNYHIHGDBCMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28-15-21(24(27-28)19-6-3-2-4-7-19)17-29-12-11-18-9-10-22(14-20(18)16-29)26-25(30)23-8-5-13-31-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-17H2,1H3,(H,26,30).
What are the key properties of N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 45215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).