4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile

C24H27N5O4 — CID 66774824

IUPAC4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(CC[C@@H]1CC[C@@H](NCc3cc4c(cn3)OCCO4)CN1)C(=O)CO2
InChIInChI=1S/C24H27N5O4/c25-11-16-1-4-21-20(9-16)29(24(30)15-33-21)6-5-17-2-3-18(12-26-17)27-13-19-10-22-23(14-28-19)32-8-7-31-22/h1,4,9-10,14,17-18,26-27H,2-3,5-8,12-13,15H2/t17-,18+/m0/s1
InChIKeyZZFFNOIDAWDOSM-ZWKOTPCHSA-N
MW449.51 g/mol
LogP1.75
Rot. Bonds6

About 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile

4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile (PubChem CID 66774824) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile
PubChem CID66774824
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(CC[C@@H]1CC[C@@H](NCc3cc4c(cn3)OCCO4)CN1)C(=O)CO2
InChIInChI=1S/C24H27N5O4/c25-11-16-1-4-21-20(9-16)29(24(30)15-33-21)6-5-17-2-3-18(12-26-17)27-13-19-10-22-23(14-28-19)32-8-7-31-22/h1,4,9-10,14,17-18,26-27H,2-3,5-8,12-13,15H2/t17-,18+/m0/s1
InChIKeyZZFFNOIDAWDOSM-ZWKOTPCHSA-N
XLogP1.75
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile (CID 66774824) is 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile is N#Cc1ccc2c(c1)N(CC[C@@H]1CC[C@@H](NCc3cc4c(cn3)OCCO4)CN1)C(=O)CO2.
What is the InChIKey of 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile?
The InChIKey is ZZFFNOIDAWDOSM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H27N5O4/c25-11-16-1-4-21-20(9-16)29(24(30)15-33-21)6-5-17-2-3-18(12-26-17)27-13-19-10-22-23(14-28-19)32-8-7-31-22/h1,4,9-10,14,17-18,26-27H,2-3,5-8,12-13,15H2/t17-,18+/m0/s1.
What are the key properties of 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile?
4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile has a molecular weight of 449.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-2-yl]ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 66774824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).