7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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

C31H30BrN3O3Si — CID 58936609

IUPAC7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@H](n2c3ccc(Br)cc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C31H30BrN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-13-10-16(32)14-20(22)24-26-25(29(36)34-30(26)37)23-19-8-6-7-9-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17-,18+/m0/s1
InChIKeyANNYLMFGJDGVOY-ZWKOTPCHSA-N
MW600.59 g/mol
LogP7.97
Rot. Bonds3

About 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 58936609) has the molecular formula C31H30BrN3O3Si and a molecular weight of 600.59 g/mol. Its IUPAC name is 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 CID58936609
Molecular FormulaC31H30BrN3O3Si
Molecular Weight600.59 g/mol
Exact Mass599.12
IUPAC Name7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@H](n2c3ccc(Br)cc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C31H30BrN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-13-10-16(32)14-20(22)24-26-25(29(36)34-30(26)37)23-19-8-6-7-9-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17-,18+/m0/s1
InChIKeyANNYLMFGJDGVOY-ZWKOTPCHSA-N
XLogP7.97
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 58936609) is 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 CC(C)(C)[Si](C)(C)O[C@@H]1C=C[C@H](n2c3ccc(Br)cc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1.
What is the InChIKey of 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 ANNYLMFGJDGVOY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C31H30BrN3O3Si/c1-31(2,3)39(4,5)38-18-12-11-17(15-18)35-22-13-10-16(32)14-20(22)24-26-25(29(36)34-30(26)37)23-19-8-6-7-9-21(19)33-27(23)28(24)35/h6-14,17-18,33H,15H2,1-5H3,(H,34,36,37)/t17-,18+/m0/s1.
What are the key properties of 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 600.59 g/mol, XLogP of 7.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-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 58936609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).