7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C26H18BrN3O3 — CID 58936697

IUPAC7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cc(Br)ccc4n(C4C=C[C@@H](O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H18BrN3O3/c1-29-25(32)21-19-15-4-2-3-5-17(15)28-23(19)24-20(22(21)26(29)33)16-10-12(27)6-9-18(16)30(24)13-7-8-14(31)11-13/h2-10,13-14,28,31H,11H2,1H3/t13?,14-/m1/s1
InChIKeyPGODLDINIHVJHI-ARLHGKGLSA-N
MW500.35 g/mol
LogP5.28
Rot. Bonds1

About 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 58936697) has the molecular formula C26H18BrN3O3 and a molecular weight of 500.35 g/mol. Its IUPAC name is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID58936697
Molecular FormulaC26H18BrN3O3
Molecular Weight500.35 g/mol
Exact Mass499.05
IUPAC Name7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cc(Br)ccc4n(C4C=C[C@@H](O)C4)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H18BrN3O3/c1-29-25(32)21-19-15-4-2-3-5-17(15)28-23(19)24-20(22(21)26(29)33)16-10-12(27)6-9-18(16)30(24)13-7-8-14(31)11-13/h2-10,13-14,28,31H,11H2,1H3/t13?,14-/m1/s1
InChIKeyPGODLDINIHVJHI-ARLHGKGLSA-N
XLogP5.28
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.28
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 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 58936697) is 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is CN1C(=O)c2c(c3c4cc(Br)ccc4n(C4C=C[C@@H](O)C4)c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is PGODLDINIHVJHI-ARLHGKGLSA-N. The full InChI is InChI=1S/C26H18BrN3O3/c1-29-25(32)21-19-15-4-2-3-5-17(15)28-23(19)24-20(22(21)26(29)33)16-10-12(27)6-9-18(16)30(24)13-7-8-14(31)11-13/h2-10,13-14,28,31H,11H2,1H3/t13?,14-/m1/s1.
What are the key properties of 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 500.35 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 58936697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).