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

C22H28N4O5 — CID 87653039

IUPAC(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)CC1
InChIInChI=1S/C22H28N4O5/c1-14-11-16(26(30)31)3-4-17(14)15-5-9-25(10-6-15)21(28)19-18(20(27)23-29)12-22(7-8-22)13-24(19)2/h3-5,11,18-19,29H,6-10,12-13H2,1-2H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyUFBJLRMIRVZHGI-OALUTQOASA-N
MW428.49 g/mol
LogP2.12
Rot. Bonds4

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

(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide (PubChem CID 87653039) 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)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
PubChem CID87653039
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)CC1
InChIInChI=1S/C22H28N4O5/c1-14-11-16(26(30)31)3-4-17(14)15-5-9-25(10-6-15)21(28)19-18(20(27)23-29)12-22(7-8-22)13-24(19)2/h3-5,11,18-19,29H,6-10,12-13H2,1-2H3,(H,23,27)/t18-,19-/m0/s1
InChIKeyUFBJLRMIRVZHGI-OALUTQOASA-N
XLogP2.12
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide (CID 87653039) is (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-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)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide is Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C)CC1.
What is the InChIKey of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is UFBJLRMIRVZHGI-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N4O5/c1-14-11-16(26(30)31)3-4-17(14)15-5-9-25(10-6-15)21(28)19-18(20(27)23-29)12-22(7-8-22)13-24(19)2/h3-5,11,18-19,29H,6-10,12-13H2,1-2H3,(H,23,27)/t18-,19-/m0/s1.
What are the key properties of (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide?
(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 87653039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).