N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

C26H27N7O — CID 20874875

IUPACN-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
SMILESO=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC1CCCCC1
InChIInChI=1S/C26H27N7O/c34-23(27-19-12-5-2-6-13-19)17-9-16-22-29-30-26-32(22)21-15-8-7-14-20(21)25-28-24(31-33(25)26)18-10-3-1-4-11-18/h1,3-4,7-8,10-11,14-15,19H,2,5-6,9,12-13,16-17H2,(H,27,34)
InChIKeyXMDXQCYFTWZOCM-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.36
Rot. Bonds6

About N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (PubChem CID 20874875) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
PubChem CID20874875
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC NameN-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
SMILESO=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC1CCCCC1
InChIInChI=1S/C26H27N7O/c34-23(27-19-12-5-2-6-13-19)17-9-16-22-29-30-26-32(22)21-15-8-7-14-20(21)25-28-24(31-33(25)26)18-10-3-1-4-11-18/h1,3-4,7-8,10-11,14-15,19H,2,5-6,9,12-13,16-17H2,(H,27,34)
InChIKeyXMDXQCYFTWZOCM-UHFFFAOYSA-N
XLogP4.36
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The IUPAC name of N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (CID 20874875) is N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.
What is the SMILES notation for N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The canonical SMILES for N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
The InChIKey is XMDXQCYFTWZOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c34-23(27-19-12-5-2-6-13-19)17-9-16-22-29-30-26-32(22)21-15-8-7-14-20(21)25-28-24(31-33(25)26)18-10-3-1-4-11-18/h1,3-4,7-8,10-11,14-15,19H,2,5-6,9,12-13,16-17H2,(H,27,34).
What are the key properties of N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?
N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide has a molecular weight of 453.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is sourced from PubChem (CID 20874875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).