(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine

C20H27N3O2 — CID 128998850

IUPAC(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCOc1ccc2c(c1)CC(N[C@H]1CCCO[C@@H]1c1cnn(C)c1)CC2
InChIInChI=1S/C20H27N3O2/c1-23-13-16(12-21-23)20-19(4-3-9-25-20)22-17-7-5-14-6-8-18(24-2)11-15(14)10-17/h6,8,11-13,17,19-20,22H,3-5,7,9-10H2,1-2H3/t17?,19-,20+/m0/s1
InChIKeyNRLBCRJHYFYFBH-ZYJPSCNZSA-N
MW341.45 g/mol
LogP2.80
Rot. Bonds4

About (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine

(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine (PubChem CID 128998850) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
PubChem CID128998850
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCOc1ccc2c(c1)CC(N[C@H]1CCCO[C@@H]1c1cnn(C)c1)CC2
InChIInChI=1S/C20H27N3O2/c1-23-13-16(12-21-23)20-19(4-3-9-25-20)22-17-7-5-14-6-8-18(24-2)11-15(14)10-17/h6,8,11-13,17,19-20,22H,3-5,7,9-10H2,1-2H3/t17?,19-,20+/m0/s1
InChIKeyNRLBCRJHYFYFBH-ZYJPSCNZSA-N
XLogP2.80
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine (CID 128998850) is (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine is COc1ccc2c(c1)CC(N[C@H]1CCCO[C@@H]1c1cnn(C)c1)CC2.
What is the InChIKey of (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The InChIKey is NRLBCRJHYFYFBH-ZYJPSCNZSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-23-13-16(12-21-23)20-19(4-3-9-25-20)22-17-7-5-14-6-8-18(24-2)11-15(14)10-17/h6,8,11-13,17,19-20,22H,3-5,7,9-10H2,1-2H3/t17?,19-,20+/m0/s1.
What are the key properties of (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine?
(2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine has a molecular weight of 341.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-(1-methylpyrazol-4-yl)oxan-3-amine is sourced from PubChem (CID 128998850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).