4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C24H37N3O4 — CID 51354754

IUPAC4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCNC1)N(CCCCO)C(=O)C(C)(C)O2
InChIInChI=1S/C24H37N3O4/c1-16(2)27(18-9-8-10-25-15-18)22(29)19-14-20-21(13-17(19)3)31-24(4,5)23(30)26(20)11-6-7-12-28/h13-14,16,18,25,28H,6-12,15H2,1-5H3/t18-/m1/s1
InChIKeyBJVJDCDVXFDZET-GOSISDBHSA-N
MW431.58 g/mol
LogP2.87
Rot. Bonds7

About 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 51354754) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID51354754
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCNC1)N(CCCCO)C(=O)C(C)(C)O2
InChIInChI=1S/C24H37N3O4/c1-16(2)27(18-9-8-10-25-15-18)22(29)19-14-20-21(13-17(19)3)31-24(4,5)23(30)26(20)11-6-7-12-28/h13-14,16,18,25,28H,6-12,15H2,1-5H3/t18-/m1/s1
InChIKeyBJVJDCDVXFDZET-GOSISDBHSA-N
XLogP2.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 51354478
N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58375984
4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 158655185
(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67330195
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331189
7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376488
(2R)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 87427944
bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride
CID 159686044
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376373
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carboxamide
CID 87427601
3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid
CID 58375867
(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331910

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 51354754) is 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCNC1)N(CCCCO)C(=O)C(C)(C)O2.
What is the InChIKey of 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is BJVJDCDVXFDZET-GOSISDBHSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-16(2)27(18-9-8-10-25-15-18)22(29)19-14-20-21(13-17(19)3)31-24(4,5)23(30)26(20)11-6-7-12-28/h13-14,16,18,25,28H,6-12,15H2,1-5H3/t18-/m1/s1.
What are the key properties of 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 51354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).