6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid

C29H35NO4 — CID 155439339

IUPAC6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc(C3CCC([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)CC3)ccc12
InChIInChI=1S/C29H35NO4/c31-27(26-5-2-16-34-26)30-14-12-29(13-15-30)18-25(29)20-8-6-19(7-9-20)21-10-11-23-22(17-21)3-1-4-24(23)28(32)33/h1,3-4,10-11,17,19-20,25-26H,2,5-9,12-16,18H2,(H,32,33)/t19?,20?,25-,26-/m1/s1
InChIKeyMQOQJWSPGNUSOT-VUQMRDPMSA-N
MW461.60 g/mol
LogP5.62
Rot. Bonds4

About 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid

6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid (PubChem CID 155439339) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid
PubChem CID155439339
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc(C3CCC([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)CC3)ccc12
InChIInChI=1S/C29H35NO4/c31-27(26-5-2-16-34-26)30-14-12-29(13-15-30)18-25(29)20-8-6-19(7-9-20)21-10-11-23-22(17-21)3-1-4-24(23)28(32)33/h1,3-4,10-11,17,19-20,25-26H,2,5-9,12-16,18H2,(H,32,33)/t19?,20?,25-,26-/m1/s1
InChIKeyMQOQJWSPGNUSOT-VUQMRDPMSA-N
XLogP5.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid (CID 155439339) is 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cc(C3CCC([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)CC3)ccc12.
What is the InChIKey of 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid?
The InChIKey is MQOQJWSPGNUSOT-VUQMRDPMSA-N. The full InChI is InChI=1S/C29H35NO4/c31-27(26-5-2-16-34-26)30-14-12-29(13-15-30)18-25(29)20-8-6-19(7-9-20)21-10-11-23-22(17-21)3-1-4-24(23)28(32)33/h1,3-4,10-11,17,19-20,25-26H,2,5-9,12-16,18H2,(H,32,33)/t19?,20?,25-,26-/m1/s1.
What are the key properties of 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid?
6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid has a molecular weight of 461.60 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]cyclohexyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155439339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).