(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C22H28N4O3 — CID 42462011

IUPAC(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCc2ccc(NC(=O)[C@H]3CCCO3)cc2C1
InChIInChI=1S/C22H28N4O3/c1-14-19(15(2)25-24-14)7-8-21(27)26-10-9-16-5-6-18(12-17(16)13-26)23-22(28)20-4-3-11-29-20/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,23,28)(H,24,25)/t20-/m1/s1
InChIKeyYWSGNNPDKKZMFE-HXUWFJFHSA-N
MW396.49 g/mol
LogP2.66
Rot. Bonds5

About (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 42462011) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID42462011
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCc2ccc(NC(=O)[C@H]3CCCO3)cc2C1
InChIInChI=1S/C22H28N4O3/c1-14-19(15(2)25-24-14)7-8-21(27)26-10-9-16-5-6-18(12-17(16)13-26)23-22(28)20-4-3-11-29-20/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,23,28)(H,24,25)/t20-/m1/s1
InChIKeyYWSGNNPDKKZMFE-HXUWFJFHSA-N
XLogP2.66
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 72897351
N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45195102
(2S)-N-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278658
(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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278659
(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97273504
(2R)-N-[2-(3-fluoro-4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97274157
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-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
N-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45183582
N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45171333
N-[2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45180223

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 42462011) is (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is Cc1n[nH]c(C)c1CCC(=O)N1CCc2ccc(NC(=O)[C@H]3CCCO3)cc2C1.
What is the InChIKey of (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is YWSGNNPDKKZMFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-19(15(2)25-24-14)7-8-21(27)26-10-9-16-5-6-18(12-17(16)13-26)23-22(28)20-4-3-11-29-20/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,23,28)(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 42462011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).