2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]

C23H27NO3 — CID 52997918

IUPAC2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]
SMILESCC1=NC2(CCCCCC2)Cc2ccccc21.O=C(O)c1ccccc1O
InChIInChI=1S/C16H21N.C7H6O3/c1-13-15-9-5-4-8-14(15)12-16(17-13)10-6-2-3-7-11-16;8-6-4-2-1-3-5(6)7(9)10/h4-5,8-9H,2-3,6-7,10-12H2,1H3;1-4,8H,(H,9,10)
InChIKeyOBGCKUWHWQYGNE-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.24
Rot. Bonds1

About 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]

2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane] (PubChem CID 52997918) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane].

Molecular Properties

Compound Name2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]
PubChem CID52997918
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]
SMILESCC1=NC2(CCCCCC2)Cc2ccccc21.O=C(O)c1ccccc1O
InChIInChI=1S/C16H21N.C7H6O3/c1-13-15-9-5-4-8-14(15)12-16(17-13)10-6-2-3-7-11-16;8-6-4-2-1-3-5(6)7(9)10/h4-5,8-9H,2-3,6-7,10-12H2,1H3;1-4,8H,(H,9,10)
InChIKeyOBGCKUWHWQYGNE-UHFFFAOYSA-N
XLogP5.24
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]?
The IUPAC name of 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane] (CID 52997918) is 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane].
What is the SMILES notation for 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]?
The canonical SMILES for 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane] is CC1=NC2(CCCCCC2)Cc2ccccc21.O=C(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]?
The InChIKey is OBGCKUWHWQYGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N.C7H6O3/c1-13-15-9-5-4-8-14(15)12-16(17-13)10-6-2-3-7-11-16;8-6-4-2-1-3-5(6)7(9)10/h4-5,8-9H,2-3,6-7,10-12H2,1H3;1-4,8H,(H,9,10).
What are the key properties of 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane]?
2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane] has a molecular weight of 365.47 g/mol, XLogP of 5.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;1-methylspiro[4H-isoquinoline-3,1'-cycloheptane] is sourced from PubChem (CID 52997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).