(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H27N3O3 — CID 97396128

IUPAC(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NO[C@]3(CCCN(C(=O)CC4CC4)C3)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-3-5-17(6-4-15)13-22-20(26)18-12-21(27-23-18)9-2-10-24(14-21)19(25)11-16-7-8-16/h3-6,16H,2,7-14H2,1H3,(H,22,26)/t21-/m1/s1
InChIKeyNFDFDBNPNJBMEV-OAQYLSRUSA-N
MW369.47 g/mol
LogP2.55
Rot. Bonds5

About (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97396128) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID97396128
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NO[C@]3(CCCN(C(=O)CC4CC4)C3)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-3-5-17(6-4-15)13-22-20(26)18-12-21(27-23-18)9-2-10-24(14-21)19(25)11-16-7-8-16/h3-6,16H,2,7-14H2,1H3,(H,22,26)/t21-/m1/s1
InChIKeyNFDFDBNPNJBMEV-OAQYLSRUSA-N
XLogP2.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97396128) is (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1ccc(CNC(=O)C2=NO[C@]3(CCCN(C(=O)CC4CC4)C3)C2)cc1.
What is the InChIKey of (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is NFDFDBNPNJBMEV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-3-5-17(6-4-15)13-22-20(26)18-12-21(27-23-18)9-2-10-24(14-21)19(25)11-16-7-8-16/h3-6,16H,2,7-14H2,1H3,(H,22,26)/t21-/m1/s1.
What are the key properties of (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
(5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(2-cyclopropylacetyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97396128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).