(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

C25H26N2O2 — CID 175906738

IUPAC(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILES[2H]N1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C25H26N2O2/c28-21-10-11-22-24(16-21)29-17-23(18-4-2-1-3-5-18)25(22)19-6-8-20(9-7-19)27-14-12-26-13-15-27/h1-11,16,23,25-26,28H,12-15,17H2/t23-,25-/m1/s1/i/hD
InChIKeyCNSRZJCVHCISMA-NZIHITPGSA-N
MW387.50 g/mol
LogP4.11
Rot. Bonds3

About (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 175906738) has the molecular formula C25H26N2O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
PubChem CID175906738
Molecular FormulaC25H26N2O2
Molecular Weight387.50 g/mol
Exact Mass387.21
IUPAC Name(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILES[2H]N1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C25H26N2O2/c28-21-10-11-22-24(16-21)29-17-23(18-4-2-1-3-5-18)25(22)19-6-8-20(9-7-19)27-14-12-26-13-15-27/h1-11,16,23,25-26,28H,12-15,17H2/t23-,25-/m1/s1/i/hD
InChIKeyCNSRZJCVHCISMA-NZIHITPGSA-N
XLogP4.11
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 157198591
1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
CID 155196578
ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 158697882
(4S)-3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 146292723
4-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 170446454
(4R)-4-(4-methylperoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 166661948
(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596177
1-[3-fluoro-4-[(3R,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706119
1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706906
4-(3-aminophenyl)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 58035760
3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 57157982
(5R,6S)-6-phenyl-5-(4-piperazin-1-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134579787

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (CID 175906738) is (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is [2H]N1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1.
What is the InChIKey of (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is CNSRZJCVHCISMA-NZIHITPGSA-N. The full InChI is InChI=1S/C25H26N2O2/c28-21-10-11-22-24(16-21)29-17-23(18-4-2-1-3-5-18)25(22)19-6-8-20(9-7-19)27-14-12-26-13-15-27/h1-11,16,23,25-26,28H,12-15,17H2/t23-,25-/m1/s1/i/hD.
What are the key properties of (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 387.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 175906738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).