(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C18H21N5O3 — CID 25364240

IUPAC(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cn1cncn1)CC2)[C@H]1CCCO1
InChIInChI=1S/C18H21N5O3/c24-17(10-23-12-19-11-20-23)22-6-5-13-3-4-15(8-14(13)9-22)21-18(25)16-2-1-7-26-16/h3-4,8,11-12,16H,1-2,5-7,9-10H2,(H,21,25)/t16-/m1/s1
InChIKeyQDDIUCLHXFMPGH-MRXNPFEDSA-N
MW355.40 g/mol
LogP0.98
Rot. Bonds4

About (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 25364240) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID25364240
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)Cn1cncn1)CC2)[C@H]1CCCO1
InChIInChI=1S/C18H21N5O3/c24-17(10-23-12-19-11-20-23)22-6-5-13-3-4-15(8-14(13)9-22)21-18(25)16-2-1-7-26-16/h3-4,8,11-12,16H,1-2,5-7,9-10H2,(H,21,25)/t16-/m1/s1
InChIKeyQDDIUCLHXFMPGH-MRXNPFEDSA-N
XLogP0.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97273504
N-[2-(2-pyrimidin-2-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 45195102
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
(2R)-N-[2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 42462011
(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
(2S)-N-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 97278658
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-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
N-[2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 24791649
(2R)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]oxolane-2-carboxamide
CID 51872526

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 25364240) is (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)Cn1cncn1)CC2)[C@H]1CCCO1.
What is the InChIKey of (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is QDDIUCLHXFMPGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-17(10-23-12-19-11-20-23)22-6-5-13-3-4-15(8-14(13)9-22)21-18(25)16-2-1-7-26-16/h3-4,8,11-12,16H,1-2,5-7,9-10H2,(H,21,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 25364240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).