(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H26N2O4 — CID 95169468

IUPAC(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@@H](OC[C@H]1CCCCO1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H26N2O4/c1-13(25-12-16-8-4-5-9-24-16)19(23)21-11-15-7-3-2-6-14(15)10-17(21)18(20)22/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3,(H2,20,22)/t13-,16-,17+/m1/s1
InChIKeyKCSLQAJKWWWPLG-XYPHTWIQSA-N
MW346.43 g/mol
LogP1.40
Rot. Bonds5

About (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 95169468) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID95169468
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@@H](OC[C@H]1CCCCO1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C19H26N2O4/c1-13(25-12-16-8-4-5-9-24-16)19(23)21-11-15-7-3-2-6-14(15)10-17(21)18(20)22/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3,(H2,20,22)/t13-,16-,17+/m1/s1
InChIKeyKCSLQAJKWWWPLG-XYPHTWIQSA-N
XLogP1.40
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 100865014
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 120746267
(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
CID 124832520
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95348972
(2S)-1-[(3R)-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 124777746
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186
(3S)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119699

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 95169468) is (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C[C@@H](OC[C@H]1CCCCO1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KCSLQAJKWWWPLG-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(25-12-16-8-4-5-9-24-16)19(23)21-11-15-7-3-2-6-14(15)10-17(21)18(20)22/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3,(H2,20,22)/t13-,16-,17+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95169468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).