N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide

C33H31N9O — CID 140886656

IUPACN-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide
SMILESCC(C)(C#N)c1ccc(-n2c3c4cc(-c5ccc(NC(=O)CNC6CCCC6)nc5)ccc4ncc3n3cnnc23)cc1
InChIInChI=1S/C33H31N9O/c1-33(2,19-34)23-9-11-25(12-10-23)42-31-26-15-21(7-13-27(26)36-17-28(31)41-20-38-40-32(41)42)22-8-14-29(37-16-22)39-30(43)18-35-24-5-3-4-6-24/h7-17,20,24,35H,3-6,18H2,1-2H3,(H,37,39,43)
InChIKeyLXRJXAKTHQIFHX-UHFFFAOYSA-N
MW569.67 g/mol
LogP5.56
Rot. Bonds7

About N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide

N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide (PubChem CID 140886656) has the molecular formula C33H31N9O and a molecular weight of 569.67 g/mol. Its IUPAC name is N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide.

Molecular Properties

Compound NameN-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide
PubChem CID140886656
Molecular FormulaC33H31N9O
Molecular Weight569.67 g/mol
Exact Mass569.27
IUPAC NameN-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide
SMILESCC(C)(C#N)c1ccc(-n2c3c4cc(-c5ccc(NC(=O)CNC6CCCC6)nc5)ccc4ncc3n3cnnc23)cc1
InChIInChI=1S/C33H31N9O/c1-33(2,19-34)23-9-11-25(12-10-23)42-31-26-15-21(7-13-27(26)36-17-28(31)41-20-38-40-32(41)42)22-8-14-29(37-16-22)39-30(43)18-35-24-5-3-4-6-24/h7-17,20,24,35H,3-6,18H2,1-2H3,(H,37,39,43)
InChIKeyLXRJXAKTHQIFHX-UHFFFAOYSA-N
XLogP5.56
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide?
The IUPAC name of N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide (CID 140886656) is N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide.
What is the SMILES notation for N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide?
The canonical SMILES for N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide is CC(C)(C#N)c1ccc(-n2c3c4cc(-c5ccc(NC(=O)CNC6CCCC6)nc5)ccc4ncc3n3cnnc23)cc1.
What is the InChIKey of N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide?
The InChIKey is LXRJXAKTHQIFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N9O/c1-33(2,19-34)23-9-11-25(12-10-23)42-31-26-15-21(7-13-27(26)36-17-28(31)41-20-38-40-32(41)42)22-8-14-29(37-16-22)39-30(43)18-35-24-5-3-4-6-24/h7-17,20,24,35H,3-6,18H2,1-2H3,(H,37,39,43).
What are the key properties of N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide?
N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide has a molecular weight of 569.67 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide is sourced from PubChem (CID 140886656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).