2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one

C22H26N4O3 — CID 25205741

IUPAC2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12
InChIInChI=1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1
InChIKeyRCPIMTCZGQJSGZ-HNNXBMFYSA-N
MW394.48 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one

2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 25205741) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
PubChem CID25205741
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12
InChIInChI=1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1
InChIKeyRCPIMTCZGQJSGZ-HNNXBMFYSA-N
XLogP2.96
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (CID 25205741) is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is CCc1cc(OC)cc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12.
What is the InChIKey of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is RCPIMTCZGQJSGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 25205741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).