(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C29H29NO6 — CID 146505892

IUPAC(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(cccc2OCc2ccccc2)CN1C(=O)C(OC1CC(O)C1)c1ccccc1
InChIInChI=1S/C29H29NO6/c31-22-14-23(15-22)36-27(20-10-5-2-6-11-20)28(32)30-17-21-12-7-13-26(24(21)16-25(30)29(33)34)35-18-19-8-3-1-4-9-19/h1-13,22-23,25,27,31H,14-18H2,(H,33,34)/t22?,23?,25-,27?/m0/s1
InChIKeyDVLJYPZEYDWVMB-HJEDJERISA-N
MW487.55 g/mol
LogP3.88
Rot. Bonds8

About (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505892) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID146505892
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(cccc2OCc2ccccc2)CN1C(=O)C(OC1CC(O)C1)c1ccccc1
InChIInChI=1S/C29H29NO6/c31-22-14-23(15-22)36-27(20-10-5-2-6-11-20)28(32)30-17-21-12-7-13-26(24(21)16-25(30)29(33)34)35-18-19-8-3-1-4-9-19/h1-13,22-23,25,27,31H,14-18H2,(H,33,34)/t22?,23?,25-,27?/m0/s1
InChIKeyDVLJYPZEYDWVMB-HJEDJERISA-N
XLogP3.88
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-[2-(4-hydroxycyclohexyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505610
(3S)-2-[(2S)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505370
(3R)-2-[(2R)-2-(3-bicyclo[3.1.0]hexanyloxy)-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505364
(3S)-2-[(2R)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198817
(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198819
(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148574368
(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158984380
(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505213
(3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505453
(3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505403
(3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505373
2-[2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505412

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505892) is (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2c(cccc2OCc2ccccc2)CN1C(=O)C(OC1CC(O)C1)c1ccccc1.
What is the InChIKey of (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DVLJYPZEYDWVMB-HJEDJERISA-N. The full InChI is InChI=1S/C29H29NO6/c31-22-14-23(15-22)36-27(20-10-5-2-6-11-20)28(32)30-17-21-12-7-13-26(24(21)16-25(30)29(33)34)35-18-19-8-3-1-4-9-19/h1-13,22-23,25,27,31H,14-18H2,(H,33,34)/t22?,23?,25-,27?/m0/s1.
What are the key properties of (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 487.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(3-hydroxycyclobutyl)oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).