N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C14H20N2O4 — CID 107852864

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NC(CO)(CO)CO)C1NCCc2ccccc21
InChIInChI=1S/C14H20N2O4/c17-7-14(8-18,9-19)16-13(20)12-11-4-2-1-3-10(11)5-6-15-12/h1-4,12,15,17-19H,5-9H2,(H,16,20)
InChIKeyVBVQWOLEDNISBQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP-1.29
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 107852864) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID107852864
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NC(CO)(CO)CO)C1NCCc2ccccc21
InChIInChI=1S/C14H20N2O4/c17-7-14(8-18,9-19)16-13(20)12-11-4-2-1-3-10(11)5-6-15-12/h1-4,12,15,17-19H,5-9H2,(H,16,20)
InChIKeyVBVQWOLEDNISBQ-UHFFFAOYSA-N
XLogP-1.29
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106255116
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-[2-(hydroxymethyl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106361368
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-cyclopropylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103308291
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
N-[1-(trifluoromethyl)cyclopropyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106213401
N-[4-(hydroxymethyl)oxan-4-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106299027
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 107852864) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is O=C(NC(CO)(CO)CO)C1NCCc2ccccc21.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is VBVQWOLEDNISBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-7-14(8-18,9-19)16-13(20)12-11-4-2-1-3-10(11)5-6-15-12/h1-4,12,15,17-19H,5-9H2,(H,16,20).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 280.32 g/mol, XLogP of -1.29, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 107852864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).