N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide

C26H31N3O3 — CID 169317940

IUPACN-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
SMILESCc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)NC2Cc4ccccc4C2O)C3)cc1
InChIInChI=1S/C26H31N3O3/c1-16-6-8-17(9-7-16)15-27-25(32)28-20-13-26(14-20)11-19(12-26)24(31)29-22-10-18-4-2-3-5-21(18)23(22)30/h2-9,19-20,22-23,30H,10-15H2,1H3,(H,29,31)(H2,27,28,32)
InChIKeyRXQIOIAXNQGRED-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.13
Rot. Bonds5

About N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide

N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide (PubChem CID 169317940) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
PubChem CID169317940
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
SMILESCc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)NC2Cc4ccccc4C2O)C3)cc1
InChIInChI=1S/C26H31N3O3/c1-16-6-8-17(9-7-16)15-27-25(32)28-20-13-26(14-20)11-19(12-26)24(31)29-22-10-18-4-2-3-5-21(18)23(22)30/h2-9,19-20,22-23,30H,10-15H2,1H3,(H,29,31)(H2,27,28,32)
InChIKeyRXQIOIAXNQGRED-UHFFFAOYSA-N
XLogP3.13
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]butanediamide
CID 44265437
(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanamide
CID 44299987
(2S)-2-(4-fluorophenyl)-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 130277375
(2S)-2-(4-fluorophenyl)-N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]propanamide
CID 130277870
2-(4-fluorophenyl)-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 130292936
2-(4-fluorophenyl)-N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441229
(2S)-2-(4-fluorophenyl)-N-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441357
2-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441359
(2S)-2-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]propanamide
CID 145774326
1-(4-fluorophenyl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)cyclobutane-1-carboxamide
CID 109893467
1-(3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclobutane-1-carboxamide
CID 112355099
1-[1-(2,3-difluorophenyl)ethyl]-3-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea
CID 137932772

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide (CID 169317940) is N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide is Cc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)NC2Cc4ccccc4C2O)C3)cc1.
What is the InChIKey of N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The InChIKey is RXQIOIAXNQGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-16-6-8-17(9-7-16)15-27-25(32)28-20-13-26(14-20)11-19(12-26)24(31)29-22-10-18-4-2-3-5-21(18)23(22)30/h2-9,19-20,22-23,30H,10-15H2,1H3,(H,29,31)(H2,27,28,32).
What are the key properties of N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).