(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol

C27H31NO3 — CID 70446938

IUPAC(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol
SMILESCOc1ccc2c(c1)CC(NC[C@@](O)(c1ccccc1)C(CO)c1ccccc1)CC2
InChIInChI=1S/C27H31NO3/c1-31-25-15-13-20-12-14-24(16-22(20)17-25)28-19-27(30,23-10-6-3-7-11-23)26(18-29)21-8-4-2-5-9-21/h2-11,13,15,17,24,26,28-30H,12,14,16,18-19H2,1H3/t24?,26?,27-/m1/s1
InChIKeyQDRFPHRPQFWCOH-CQSBDTAJSA-N
MW417.55 g/mol
LogP3.81
Rot. Bonds8

About (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol

(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol (PubChem CID 70446938) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol
PubChem CID70446938
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol
SMILESCOc1ccc2c(c1)CC(NC[C@@](O)(c1ccccc1)C(CO)c1ccccc1)CC2
InChIInChI=1S/C27H31NO3/c1-31-25-15-13-20-12-14-24(16-22(20)17-25)28-19-27(30,23-10-6-3-7-11-23)26(18-29)21-8-4-2-5-9-21/h2-11,13,15,17,24,26,28-30H,12,14,16,18-19H2,1H3/t24?,26?,27-/m1/s1
InChIKeyQDRFPHRPQFWCOH-CQSBDTAJSA-N
XLogP3.81
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol?
The IUPAC name of (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol (CID 70446938) is (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol.
What is the SMILES notation for (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol?
The canonical SMILES for (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol is COc1ccc2c(c1)CC(NC[C@@](O)(c1ccccc1)C(CO)c1ccccc1)CC2.
What is the InChIKey of (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol?
The InChIKey is QDRFPHRPQFWCOH-CQSBDTAJSA-N. The full InChI is InChI=1S/C27H31NO3/c1-31-25-15-13-20-12-14-24(16-22(20)17-25)28-19-27(30,23-10-6-3-7-11-23)26(18-29)21-8-4-2-5-9-21/h2-11,13,15,17,24,26,28-30H,12,14,16,18-19H2,1H3/t24?,26?,27-/m1/s1.
What are the key properties of (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol?
(3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol has a molecular weight of 417.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,3-diphenylbutane-1,3-diol is sourced from PubChem (CID 70446938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).