2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid

C33H40N2O3 — CID 164924049

IUPAC2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
SMILESO=C(O)CN1CCCCCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CCCC1
InChIInChI=1S/C33H40N2O3/c36-29-16-18-31-27(23-29)13-17-30(25-9-3-1-4-10-25)33(31)26-11-14-28(15-12-26)35-21-6-2-5-19-34(24-32(37)38)20-7-8-22-35/h1,3-4,9-12,14-16,18,23,30,33,36H,2,5-8,13,17,19-22,24H2,(H,37,38)/t30-,33+/m1/s1
InChIKeyXYZPKALAFCMZIX-NDKRRWIDSA-N
MW512.69 g/mol
LogP6.41
Rot. Bonds5

About 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid

2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid (PubChem CID 164924049) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
PubChem CID164924049
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid
SMILESO=C(O)CN1CCCCCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CCCC1
InChIInChI=1S/C33H40N2O3/c36-29-16-18-31-27(23-29)13-17-30(25-9-3-1-4-10-25)33(31)26-11-14-28(15-12-26)35-21-6-2-5-19-34(24-32(37)38)20-7-8-22-35/h1,3-4,9-12,14-16,18,23,30,33,36H,2,5-8,13,17,19-22,24H2,(H,37,38)/t30-,33+/m1/s1
InChIKeyXYZPKALAFCMZIX-NDKRRWIDSA-N
XLogP6.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidine-4-carboxylic acid
CID 164923007
2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetic acid
CID 164924450
2-[5-[4-[(1R,2S)-6-[2-[9-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.6]dodecan-3-yl]acetyl]peroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,5-diazecan-1-yl]acetic acid
CID 164923633
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787
2,2-dimethoxyethanol;ethane;(5R,6S)-6-phenyl-5-(4-pyrrolidin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142368171
2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
CID 164923450
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
trans-(1S,2S)-2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 171785629
[(3S,4R)-4-[4-(4,12-diazaspiro[7.7]pentadecan-4-yl)phenyl]-7-hydroxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl] 2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]acetate
CID 164924579
(5R,6S)-5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923491
5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;pyrrolidine
CID 178025148

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid (CID 164924049) is 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid is O=C(O)CN1CCCCCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CCCC1.
What is the InChIKey of 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid?
The InChIKey is XYZPKALAFCMZIX-NDKRRWIDSA-N. The full InChI is InChI=1S/C33H40N2O3/c36-29-16-18-31-27(23-29)13-17-30(25-9-3-1-4-10-25)33(31)26-11-14-28(15-12-26)35-21-6-2-5-19-34(24-32(37)38)20-7-8-22-35/h1,3-4,9-12,14-16,18,23,30,33,36H,2,5-8,13,17,19-22,24H2,(H,37,38)/t30-,33+/m1/s1.
What are the key properties of 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid?
2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid has a molecular weight of 512.69 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1,6-diazacycloundec-1-yl]acetic acid is sourced from PubChem (CID 164924049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).