6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol

C27H29N5O4 — CID 15115518

IUPAC6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3
InChIKeyGAJLCVIQCPUCOK-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.39
Rot. Bonds9

About 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol

6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 15115518) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID15115518
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3
InChIKeyGAJLCVIQCPUCOK-UHFFFAOYSA-N
XLogP5.39
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 15115518) is 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol is CCCN(CCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1)C1CCc2c(O)cccc2C1.
What is the InChIKey of 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is GAJLCVIQCPUCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3.
What are the key properties of 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol?
6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 487.56 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 15115518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).