3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide

C27H36N4O5 — CID 90328860

IUPAC3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(COc1cccc(C(=O)NCCN2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H36N4O5/c32-24(19-31-10-8-21-4-1-2-5-23(21)18-31)17-29-26(33)20-36-25-7-3-6-22(16-25)27(34)28-9-11-30-12-14-35-15-13-30/h1-7,16,24,32H,8-15,17-20H2,(H,28,34)(H,29,33)/t24-/m1/s1
InChIKeyHIHHLBITFNYPBP-XMMPIXPASA-N
MW496.61 g/mol
LogP0.66
Rot. Bonds11

About 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide

3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 90328860) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID90328860
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(COc1cccc(C(=O)NCCN2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H36N4O5/c32-24(19-31-10-8-21-4-1-2-5-23(21)18-31)17-29-26(33)20-36-25-7-3-6-22(16-25)27(34)28-9-11-30-12-14-35-15-13-30/h1-7,16,24,32H,8-15,17-20H2,(H,28,34)(H,29,33)/t24-/m1/s1
InChIKeyHIHHLBITFNYPBP-XMMPIXPASA-N
XLogP0.66
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide
CID 123456375
3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 123633076
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
CID 118547109
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 109053296
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide
CID 123996935
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide
CID 123469784
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide (CID 90328860) is 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide is O=C(COc1cccc(C(=O)NCCN2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is HIHHLBITFNYPBP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H36N4O5/c32-24(19-31-10-8-21-4-1-2-5-23(21)18-31)17-29-26(33)20-36-25-7-3-6-22(16-25)27(34)28-9-11-30-12-14-35-15-13-30/h1-7,16,24,32H,8-15,17-20H2,(H,28,34)(H,29,33)/t24-/m1/s1.
What are the key properties of 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide?
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 496.61 g/mol, XLogP of 0.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 90328860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).