3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C19H23NO3 — CID 5381220

IUPAC3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2
InChIInChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2
InChIKeyDCHFPDPBVJROEJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.36
Rot. Bonds2

About 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 5381220) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID5381220
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2
InChIInChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2
InChIKeyDCHFPDPBVJROEJ-UHFFFAOYSA-N
XLogP3.36
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 5381220) is 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2.
What is the InChIKey of 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is DCHFPDPBVJROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2.
What are the key properties of 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 313.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(piperidin-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 5381220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).