N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide

C22H33N3O5 — CID 137344989

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide
SMILESCNC(=O)CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1cccc(OC)c1)[C@@H]2O
InChIInChI=1S/C22H33N3O5/c1-21(24-19(27)16-5-4-6-17(15-16)29-3)10-14-30-22(20(21)28)8-12-25(13-9-22)11-7-18(26)23-2/h4-6,15,20,28H,7-14H2,1-3H3,(H,23,26)(H,24,27)/t20-,21+/m0/s1
InChIKeyQDDDMGCIHYAHRS-LEWJYISDSA-N
MW419.52 g/mol
LogP0.94
Rot. Bonds6

About N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide (PubChem CID 137344989) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide
PubChem CID137344989
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide
SMILESCNC(=O)CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1cccc(OC)c1)[C@@H]2O
InChIInChI=1S/C22H33N3O5/c1-21(24-19(27)16-5-4-6-17(15-16)29-3)10-14-30-22(20(21)28)8-12-25(13-9-22)11-7-18(26)23-2/h4-6,15,20,28H,7-14H2,1-3H3,(H,23,26)(H,24,27)/t20-,21+/m0/s1
InChIKeyQDDDMGCIHYAHRS-LEWJYISDSA-N
XLogP0.94
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide (CID 137344989) is N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide is CNC(=O)CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1cccc(OC)c1)[C@@H]2O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide?
The InChIKey is QDDDMGCIHYAHRS-LEWJYISDSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-21(24-19(27)16-5-4-6-17(15-16)29-3)10-14-30-22(20(21)28)8-12-25(13-9-22)11-7-18(26)23-2/h4-6,15,20,28H,7-14H2,1-3H3,(H,23,26)(H,24,27)/t20-,21+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide has a molecular weight of 419.52 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 137344989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).