(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

C20H26N4O2 — CID 129474825

IUPAC(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCOc1ccc2c(c1)C[C@@H](N[C@@H]1CCC(=O)N[C@H]1c1cnn(C)c1)CC2
InChIInChI=1S/C20H26N4O2/c1-24-12-15(11-21-24)20-18(7-8-19(25)23-20)22-16-5-3-13-4-6-17(26-2)10-14(13)9-16/h4,6,10-12,16,18,20,22H,3,5,7-9H2,1-2H3,(H,23,25)/t16-,18+,20-/m0/s1
InChIKeyOSEUSMALUCGZFR-HQRMLTQVSA-N
MW354.45 g/mol
LogP1.90
Rot. Bonds4

About (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one

(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 129474825) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID129474825
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCOc1ccc2c(c1)C[C@@H](N[C@@H]1CCC(=O)N[C@H]1c1cnn(C)c1)CC2
InChIInChI=1S/C20H26N4O2/c1-24-12-15(11-21-24)20-18(7-8-19(25)23-20)22-16-5-3-13-4-6-17(26-2)10-14(13)9-16/h4,6,10-12,16,18,20,22H,3,5,7-9H2,1-2H3,(H,23,25)/t16-,18+,20-/m0/s1
InChIKeyOSEUSMALUCGZFR-HQRMLTQVSA-N
XLogP1.90
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one (CID 129474825) is (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is COc1ccc2c(c1)C[C@@H](N[C@@H]1CCC(=O)N[C@H]1c1cnn(C)c1)CC2.
What is the InChIKey of (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is OSEUSMALUCGZFR-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-24-12-15(11-21-24)20-18(7-8-19(25)23-20)22-16-5-3-13-4-6-17(26-2)10-14(13)9-16/h4,6,10-12,16,18,20,22H,3,5,7-9H2,1-2H3,(H,23,25)/t16-,18+,20-/m0/s1.
What are the key properties of (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one?
(5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 354.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-6-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 129474825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).