(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C17H21N7O3 — CID 97273504

IUPAC(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESNc1nnnn1CC(=O)N1CCc2ccc(NC(=O)[C@@H]3CCCO3)cc2C1
InChIInChI=1S/C17H21N7O3/c18-17-20-21-22-24(17)10-15(25)23-6-5-11-3-4-13(8-12(11)9-23)19-16(26)14-2-1-7-27-14/h3-4,8,14H,1-2,5-7,9-10H2,(H,19,26)(H2,18,20,22)/t14-/m0/s1
InChIKeyRTFRJZFJVQWDFZ-AWEZNQCLSA-N
MW371.40 g/mol
LogP-0.04
Rot. Bonds4

About (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 97273504) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID97273504
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESNc1nnnn1CC(=O)N1CCc2ccc(NC(=O)[C@@H]3CCCO3)cc2C1
InChIInChI=1S/C17H21N7O3/c18-17-20-21-22-24(17)10-15(25)23-6-5-11-3-4-13(8-12(11)9-23)19-16(26)14-2-1-7-27-14/h3-4,8,14H,1-2,5-7,9-10H2,(H,19,26)(H2,18,20,22)/t14-/m0/s1
InChIKeyRTFRJZFJVQWDFZ-AWEZNQCLSA-N
XLogP-0.04
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25364240
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
N-(2,3-dihydro-1-benzofuran-5-yl)oxolane-2-carboxamide
CID 42951848

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 97273504) is (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is Nc1nnnn1CC(=O)N1CCc2ccc(NC(=O)[C@@H]3CCCO3)cc2C1.
What is the InChIKey of (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is RTFRJZFJVQWDFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N7O3/c18-17-20-21-22-24(17)10-15(25)23-6-5-11-3-4-13(8-12(11)9-23)19-16(26)14-2-1-7-27-14/h3-4,8,14H,1-2,5-7,9-10H2,(H,19,26)(H2,18,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
(2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 371.40 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(5-aminotetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 97273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).