N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C29H33N3O4 — CID 87547230

IUPACN-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESCC(C)(Cc1cccc(C(=O)N2CCc3ccccc3C2)c1)NC[C@H](O)c1ccc(O)c(NC=O)c1
InChIInChI=1S/C29H33N3O4/c1-29(2,31-17-27(35)22-10-11-26(34)25(15-22)30-19-33)16-20-6-5-9-23(14-20)28(36)32-13-12-21-7-3-4-8-24(21)18-32/h3-11,14-15,19,27,31,34-35H,12-13,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyHSVYVQOZMRCBMG-MHZLTWQESA-N
MW487.60 g/mol
LogP3.80
Rot. Bonds9

About N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 87547230) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
PubChem CID87547230
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESCC(C)(Cc1cccc(C(=O)N2CCc3ccccc3C2)c1)NC[C@H](O)c1ccc(O)c(NC=O)c1
InChIInChI=1S/C29H33N3O4/c1-29(2,31-17-27(35)22-10-11-26(34)25(15-22)30-19-33)16-20-6-5-9-23(14-20)28(36)32-13-12-21-7-3-4-8-24(21)18-32/h3-11,14-15,19,27,31,34-35H,12-13,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyHSVYVQOZMRCBMG-MHZLTWQESA-N
XLogP3.80
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 87547811
[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 69219827
N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 59776244
N-[2-(4-hydroxy-2,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11642650
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 82175757
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-phenylpropan-2-yl]amino]ethyl]phenyl]formamide
CID 141123445
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CID 69027070
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43920503
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
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CID 82175773
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CID 109055330
3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide
CID 11294519

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The IUPAC name of N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 87547230) is N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.
What is the SMILES notation for N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The canonical SMILES for N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is CC(C)(Cc1cccc(C(=O)N2CCc3ccccc3C2)c1)NC[C@H](O)c1ccc(O)c(NC=O)c1.
What is the InChIKey of N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
The InChIKey is HSVYVQOZMRCBMG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O4/c1-29(2,31-17-27(35)22-10-11-26(34)25(15-22)30-19-33)16-20-6-5-9-23(14-20)28(36)32-13-12-21-7-3-4-8-24(21)18-32/h3-11,14-15,19,27,31,34-35H,12-13,16-18H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?
N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 487.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 87547230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).