(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide

C26H40N4O5 — CID 67511766

IUPAC(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide
SMILESCCCN(C(=O)c1cc2c(cc1C)O[C@@](C)(COC)C(=O)N2CCNC(=O)CC)[C@@H]1CCCNC1
InChIInChI=1S/C26H40N4O5/c1-6-12-29(19-9-8-10-27-16-19)24(32)20-15-21-22(14-18(20)3)35-26(4,17-34-5)25(33)30(21)13-11-28-23(31)7-2/h14-15,19,27H,6-13,16-17H2,1-5H3,(H,28,31)/t19-,26+/m1/s1
InChIKeyUBXOEYHHJZYLST-BCHFMIIMSA-N
MW488.63 g/mol
LogP2.26
Rot. Bonds10

About (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide

(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide (PubChem CID 67511766) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide
PubChem CID67511766
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide
SMILESCCCN(C(=O)c1cc2c(cc1C)O[C@@](C)(COC)C(=O)N2CCNC(=O)CC)[C@@H]1CCCNC1
InChIInChI=1S/C26H40N4O5/c1-6-12-29(19-9-8-10-27-16-19)24(32)20-15-21-22(14-18(20)3)35-26(4,17-34-5)25(33)30(21)13-11-28-23(31)7-2/h14-15,19,27H,6-13,16-17H2,1-5H3,(H,28,31)/t19-,26+/m1/s1
InChIKeyUBXOEYHHJZYLST-BCHFMIIMSA-N
XLogP2.26
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide with MolForge

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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
(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
5-fluoro-2-methyl-N-piperidin-3-yl-N-propylbenzamide
CID 63050163
3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-ylspiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
CID 70150223
2-(3-methoxyphenyl)-2-methyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 143821188
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
1-chloroethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70142670
(3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67512504
6-oxo-N-piperidin-3-yl-N-propylpyran-3-carboxamide
CID 63637793
tert-butyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91220163
2,5-dimethyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 60805843
4-fluoro-3-methyl-N-piperidin-3-yl-N-propylbenzamide
CID 63209531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide (CID 67511766) is (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide is CCCN(C(=O)c1cc2c(cc1C)O[C@@](C)(COC)C(=O)N2CCNC(=O)CC)[C@@H]1CCCNC1.
What is the InChIKey of (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide?
The InChIKey is UBXOEYHHJZYLST-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-6-12-29(19-9-8-10-27-16-19)24(32)20-15-21-22(14-18(20)3)35-26(4,17-34-5)25(33)30(21)13-11-28-23(31)7-2/h14-15,19,27H,6-13,16-17H2,1-5H3,(H,28,31)/t19-,26+/m1/s1.
What are the key properties of (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide?
(2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-2,7-dimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propyl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 67511766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).