3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C26H20N4O2 — CID 67561586

IUPAC3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4ccccc4n(C4C=C[C@@H](N)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H20N4O2/c1-29-25(31)21-19-15-6-2-4-8-17(15)28-23(19)24-20(22(21)26(29)32)16-7-3-5-9-18(16)30(24)14-11-10-13(27)12-14/h2-11,13-14,28H,12,27H2,1H3/t13-,14?/m1/s1
InChIKeyFCVZQYCVXNYIAK-KWCCSABGSA-N
MW420.47 g/mol
LogP4.48
Rot. Bonds1

About 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 67561586) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID67561586
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4ccccc4n(C4C=C[C@@H](N)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H20N4O2/c1-29-25(31)21-19-15-6-2-4-8-17(15)28-23(19)24-20(22(21)26(29)32)16-7-3-5-9-18(16)30(24)14-11-10-13(27)12-14/h2-11,13-14,28H,12,27H2,1H3/t13-,14?/m1/s1
InChIKeyFCVZQYCVXNYIAK-KWCCSABGSA-N
XLogP4.48
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione 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 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 67561586) is 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is CN1C(=O)c2c(c3c4ccccc4n(C4C=C[C@@H](N)C4)c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is FCVZQYCVXNYIAK-KWCCSABGSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-29-25(31)21-19-15-6-2-4-8-17(15)28-23(19)24-20(22(21)26(29)32)16-7-3-5-9-18(16)30(24)14-11-10-13(27)12-14/h2-11,13-14,28H,12,27H2,1H3/t13-,14?/m1/s1.
What are the key properties of 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 420.47 g/mol, XLogP of 4.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-aminocyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 67561586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).