(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide

C22H28N4O5 — CID 87767989

IUPAC(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCNC(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)C1
InChIInChI=1S/C22H28N4O5/c1-13-9-15(26(30)31)3-4-16(13)14-5-8-23-18(10-14)20(27)19-17(21(28)24-29)11-22(6-7-22)12-25(19)2/h3-5,9,17-19,23,29H,6-8,10-12H2,1-2H3,(H,24,28)/t17-,18?,19-/m0/s1
InChIKeyXYXZJNJWLVCUPX-JVUMBYKBSA-N
MW428.49 g/mol
LogP1.82
Rot. Bonds5

About (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide

(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide (PubChem CID 87767989) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
PubChem CID87767989
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCNC(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)C1
InChIInChI=1S/C22H28N4O5/c1-13-9-15(26(30)31)3-4-16(13)14-5-8-23-18(10-14)20(27)19-17(21(28)24-29)11-22(6-7-22)12-25(19)2/h3-5,9,17-19,23,29H,6-8,10-12H2,1-2H3,(H,24,28)/t17-,18?,19-/m0/s1
InChIKeyXYXZJNJWLVCUPX-JVUMBYKBSA-N
XLogP1.82
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide (CID 87767989) is (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide is Cc1cc([N+](=O)[O-])ccc1C1=CCNC(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)C1.
What is the InChIKey of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is XYXZJNJWLVCUPX-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-13-9-15(26(30)31)3-4-16(13)14-5-8-23-18(10-14)20(27)19-17(21(28)24-29)11-22(6-7-22)12-25(19)2/h3-5,9,17-19,23,29H,6-8,10-12H2,1-2H3,(H,24,28)/t17-,18?,19-/m0/s1.
What are the key properties of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 87767989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).