7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione

C34H25Br2N3O4 — CID 58936576

IUPAC7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1
InChIInChI=1S/C34H25Br2N3O4/c1-43-22-10-2-17(3-11-22)16-38-33(41)29-27-23-14-18(35)4-12-25(23)37-31(27)32-28(30(29)34(38)42)24-15-19(36)5-13-26(24)39(32)20-6-8-21(40)9-7-20/h2-6,8,10-15,20-21,37,40H,7,9,16H2,1H3/t20?,21-/m0/s1
InChIKeyXSCSLOHKJUKWEC-LBAQZLPGSA-N
MW699.40 g/mol
LogP8.01
Rot. Bonds4

About 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione

7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione (PubChem CID 58936576) has the molecular formula C34H25Br2N3O4 and a molecular weight of 699.40 g/mol. Its IUPAC name is 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione
PubChem CID58936576
Molecular FormulaC34H25Br2N3O4
Molecular Weight699.40 g/mol
Exact Mass697.02
IUPAC Name7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione
SMILESCOc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1
InChIInChI=1S/C34H25Br2N3O4/c1-43-22-10-2-17(3-11-22)16-38-33(41)29-27-23-14-18(35)4-12-25(23)37-31(27)32-28(30(29)34(38)42)24-15-19(36)5-13-26(24)39(32)20-6-8-21(40)9-7-20/h2-6,8,10-15,20-21,37,40H,7,9,16H2,1H3/t20?,21-/m0/s1
InChIKeyXSCSLOHKJUKWEC-LBAQZLPGSA-N
XLogP8.01
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.40
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione?
The IUPAC name of 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione (CID 58936576) is 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione is COc1ccc(CN2C(=O)c3c(c4c5cc(Br)ccc5n(C5C=C[C@H](O)CC5)c4c4[nH]c5ccc(Br)cc5c34)C2=O)cc1.
What is the InChIKey of 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione?
The InChIKey is XSCSLOHKJUKWEC-LBAQZLPGSA-N. The full InChI is InChI=1S/C34H25Br2N3O4/c1-43-22-10-2-17(3-11-22)16-38-33(41)29-27-23-14-18(35)4-12-25(23)37-31(27)32-28(30(29)34(38)42)24-15-19(36)5-13-26(24)39(32)20-6-8-21(40)9-7-20/h2-6,8,10-15,20-21,37,40H,7,9,16H2,1H3/t20?,21-/m0/s1.
What are the key properties of 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione?
7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione has a molecular weight of 699.40 g/mol, XLogP of 8.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dibromo-3-[(4R)-4-hydroxycyclohex-2-en-1-yl]-13-[(4-methoxyphenyl)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(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 58936576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).