N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

C27H27N3O3 — CID 171675023

IUPACN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)C1CC12CCN(C(=O)c1ccc3ncccc3c1)CC2
InChIInChI=1S/C27H27N3O3/c31-23-15-17-4-1-2-6-20(17)24(23)29-25(32)21-16-27(21)9-12-30(13-10-27)26(33)19-7-8-22-18(14-19)5-3-11-28-22/h1-8,11,14,21,23-24,31H,9-10,12-13,15-16H2,(H,29,32)/t21?,23-,24+/m1/s1
InChIKeyYOVRLOTXEJXBBJ-RSOKHERMSA-N
MW441.53 g/mol
LogP3.25
Rot. Bonds3

About N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 171675023) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID171675023
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(N[C@H]1c2ccccc2C[C@H]1O)C1CC12CCN(C(=O)c1ccc3ncccc3c1)CC2
InChIInChI=1S/C27H27N3O3/c31-23-15-17-4-1-2-6-20(17)24(23)29-25(32)21-16-27(21)9-12-30(13-10-27)26(33)19-7-8-22-18(14-19)5-3-11-28-22/h1-8,11,14,21,23-24,31H,9-10,12-13,15-16H2,(H,29,32)/t21?,23-,24+/m1/s1
InChIKeyYOVRLOTXEJXBBJ-RSOKHERMSA-N
XLogP3.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 171675023) is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(N[C@H]1c2ccccc2C[C@H]1O)C1CC12CCN(C(=O)c1ccc3ncccc3c1)CC2.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YOVRLOTXEJXBBJ-RSOKHERMSA-N. The full InChI is InChI=1S/C27H27N3O3/c31-23-15-17-4-1-2-6-20(17)24(23)29-25(32)21-16-27(21)9-12-30(13-10-27)26(33)19-7-8-22-18(14-19)5-3-11-28-22/h1-8,11,14,21,23-24,31H,9-10,12-13,15-16H2,(H,29,32)/t21?,23-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 171675023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).