2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene

C29H35N5O3 — CID 177174485

IUPAC2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene
SMILESC/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCC(C)c1cccc(CC(=O)O)c1)O2.c1ccccc1
InChIInChI=1S/C23H29N5O3.C6H6/c1-15(17-5-3-4-16(6-17)7-22(29)30)10-26-13-20-14-27-21-8-18(12-28-23(21)31-20)19(9-24)11-25-2;1-2-4-6-5-3-1/h3-6,8-9,11-12,15,20,26-27H,7,10,13-14,24H2,1-2H3,(H,29,30);1-6H/b19-9+,25-11+;
InChIKeyDLXKJFIPQUMBRE-UAVVKTSQSA-N
MW501.63 g/mol
LogP3.96
Rot. Bonds9

About 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene

2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene (PubChem CID 177174485) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene.

Molecular Properties

Compound Name2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene
PubChem CID177174485
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene
SMILESC/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCC(C)c1cccc(CC(=O)O)c1)O2.c1ccccc1
InChIInChI=1S/C23H29N5O3.C6H6/c1-15(17-5-3-4-16(6-17)7-22(29)30)10-26-13-20-14-27-21-8-18(12-28-23(21)31-20)19(9-24)11-25-2;1-2-4-6-5-3-1/h3-6,8-9,11-12,15,20,26-27H,7,10,13-14,24H2,1-2H3,(H,29,30);1-6H/b19-9+,25-11+;
InChIKeyDLXKJFIPQUMBRE-UAVVKTSQSA-N
XLogP3.96
TPSA121.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene?
The IUPAC name of 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene (CID 177174485) is 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene.
What is the SMILES notation for 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene?
The canonical SMILES for 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene is C/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCC(C)c1cccc(CC(=O)O)c1)O2.c1ccccc1.
What is the InChIKey of 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene?
The InChIKey is DLXKJFIPQUMBRE-UAVVKTSQSA-N. The full InChI is InChI=1S/C23H29N5O3.C6H6/c1-15(17-5-3-4-16(6-17)7-22(29)30)10-26-13-20-14-27-21-8-18(12-28-23(21)31-20)19(9-24)11-25-2;1-2-4-6-5-3-1/h3-6,8-9,11-12,15,20,26-27H,7,10,13-14,24H2,1-2H3,(H,29,30);1-6H/b19-9+,25-11+;.
What are the key properties of 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene?
2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene has a molecular weight of 501.63 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]propan-2-yl]phenyl]acetic acid;benzene is sourced from PubChem (CID 177174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).