7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C26H18BrN3O4 — CID 58936615

IUPAC7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(Br)ccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C26H18BrN3O4/c1-34-14-5-6-17-15(10-14)19-21-22(26(33)29-25(21)32)20-16-8-11(27)2-7-18(16)30(24(20)23(19)28-17)12-3-4-13(31)9-12/h2-8,10,12-13,28,31H,9H2,1H3,(H,29,32,33)/t12-,13+/m0/s1
InChIKeyHRUOKAVFEFTNBS-QWHCGFSZSA-N
MW516.35 g/mol
LogP4.95
Rot. Bonds2

About 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 58936615) has the molecular formula C26H18BrN3O4 and a molecular weight of 516.35 g/mol. Its IUPAC name is 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID58936615
Molecular FormulaC26H18BrN3O4
Molecular Weight516.35 g/mol
Exact Mass515.05
IUPAC Name7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c4c(c5c6cc(Br)ccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C26H18BrN3O4/c1-34-14-5-6-17-15(10-14)19-21-22(26(33)29-25(21)32)20-16-8-11(27)2-7-18(16)30(24(20)23(19)28-17)12-3-4-13(31)9-12/h2-8,10,12-13,28,31H,9H2,1H3,(H,29,32,33)/t12-,13+/m0/s1
InChIKeyHRUOKAVFEFTNBS-QWHCGFSZSA-N
XLogP4.95
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 58936615) is 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is COc1ccc2[nH]c3c(c4c(c5c6cc(Br)ccc6n([C@H]6C=C[C@@H](O)C6)c35)C(=O)NC4=O)c2c1.
What is the InChIKey of 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is HRUOKAVFEFTNBS-QWHCGFSZSA-N. The full InChI is InChI=1S/C26H18BrN3O4/c1-34-14-5-6-17-15(10-14)19-21-22(26(33)29-25(21)32)20-16-8-11(27)2-7-18(16)30(24(20)23(19)28-17)12-3-4-13(31)9-12/h2-8,10,12-13,28,31H,9H2,1H3,(H,29,32,33)/t12-,13+/m0/s1.
What are the key properties of 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 516.35 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-19-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).