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

C25H39ClN4O4 — CID 51354478

IUPAC2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl
InChIInChI=1S/C25H38N4O4.ClH/c1-7-22(30)27-11-12-28-20-14-19(17(4)13-21(20)33-25(5,6)24(28)32)23(31)29(16(2)3)18-9-8-10-26-15-18;/h13-14,16,18,26H,7-12,15H2,1-6H3,(H,27,30);1H/t18-;/m1./s1
InChIKeyFJWITRGOTVBDGK-GMUIIQOCSA-N
MW495.06 g/mol
LogP3.05
Rot. Bonds7

About 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

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 (PubChem CID 51354478) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
PubChem CID51354478
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Name2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl
InChIInChI=1S/C25H38N4O4.ClH/c1-7-22(30)27-11-12-28-20-14-19(17(4)13-21(20)33-25(5,6)24(28)32)23(31)29(16(2)3)18-9-8-10-26-15-18;/h13-14,16,18,26H,7-12,15H2,1-6H3,(H,27,30);1H/t18-;/m1./s1
InChIKeyFJWITRGOTVBDGK-GMUIIQOCSA-N
XLogP3.05
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCNC3)cc21.Cl.
What is the InChIKey of 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?
The InChIKey is FJWITRGOTVBDGK-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H38N4O4.ClH/c1-7-22(30)27-11-12-28-20-14-19(17(4)13-21(20)33-25(5,6)24(28)32)23(31)29(16(2)3)18-9-8-10-26-15-18;/h13-14,16,18,26H,7-12,15H2,1-6H3,(H,27,30);1H/t18-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 495.06 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51354478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).