6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H29N3O3 — CID 102559647

IUPAC6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)CCN(C(=O)NCC1CCC(C(N)=O)O1)C2
InChIInChI=1S/C20H29N3O3/c1-20(2,3)15-5-4-14-12-23(9-8-13(14)10-15)19(25)22-11-16-6-7-17(26-16)18(21)24/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyLXIHJFGSNHYLLA-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.08
Rot. Bonds3

About 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 102559647) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID102559647
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)CCN(C(=O)NCC1CCC(C(N)=O)O1)C2
InChIInChI=1S/C20H29N3O3/c1-20(2,3)15-5-4-14-12-23(9-8-13(14)10-15)19(25)22-11-16-6-7-17(26-16)18(21)24/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyLXIHJFGSNHYLLA-UHFFFAOYSA-N
XLogP2.08
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 102559647) is 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)c1ccc2c(c1)CCN(C(=O)NCC1CCC(C(N)=O)O1)C2.
What is the InChIKey of 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LXIHJFGSNHYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)15-5-4-14-12-23(9-8-13(14)10-15)19(25)22-11-16-6-7-17(26-16)18(21)24/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(5-carbamoyloxolan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 102559647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).