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KEFPCKVLMPCSSC-UHFFFAOYSA-N

C19H21N5O — CID 118159716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]ethanol
SMILESCc1cc2c(cc(NCCO)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H21N5O/c1-13-10-18-17(23(13)12-15-6-4-3-5-7-15)11-16(20-8-9-25)19-22-21-14(2)24(18)19/h3-7,10-11,20,25H,8-9,12H2,1-2H3
InChIKeyKEFPCKVLMPCSSC-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.75
Rot. Bonds5

About KEFPCKVLMPCSSC-UHFFFAOYSA-N

KEFPCKVLMPCSSC-UHFFFAOYSA-N (PubChem CID 118159716) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]ethanol.

Molecular Properties

Compound NameKEFPCKVLMPCSSC-UHFFFAOYSA-N
PubChem CID118159716
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]ethanol
SMILESCc1cc2c(cc(NCCO)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H21N5O/c1-13-10-18-17(23(13)12-15-6-4-3-5-7-15)11-16(20-8-9-25)19-22-21-14(2)24(18)19/h3-7,10-11,20,25H,8-9,12H2,1-2H3
InChIKeyKEFPCKVLMPCSSC-UHFFFAOYSA-N
XLogP2.75
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of KEFPCKVLMPCSSC-UHFFFAOYSA-N?
The IUPAC name of KEFPCKVLMPCSSC-UHFFFAOYSA-N (CID 118159716) is 2-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]ethanol.
What is the SMILES notation for KEFPCKVLMPCSSC-UHFFFAOYSA-N?
The canonical SMILES for KEFPCKVLMPCSSC-UHFFFAOYSA-N is Cc1cc2c(cc(NCCO)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of KEFPCKVLMPCSSC-UHFFFAOYSA-N?
The InChIKey is KEFPCKVLMPCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-10-18-17(23(13)12-15-6-4-3-5-7-15)11-16(20-8-9-25)19-22-21-14(2)24(18)19/h3-7,10-11,20,25H,8-9,12H2,1-2H3.
What are the key properties of KEFPCKVLMPCSSC-UHFFFAOYSA-N?
KEFPCKVLMPCSSC-UHFFFAOYSA-N has a molecular weight of 335.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for KEFPCKVLMPCSSC-UHFFFAOYSA-N is sourced from PubChem (CID 118159716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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