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

C32H32BrN3O4Si — CID 58936581

IUPAC7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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[Si](C)(C)C(C)(C)C)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C32H32BrN3O4Si/c1-32(2,3)41(5,6)40-19-9-8-17(14-19)36-23-12-7-16(33)13-21(23)25-27-26(30(37)35-31(27)38)24-20-15-18(39-4)10-11-22(20)34-28(24)29(25)36/h7-13,15,17,19,34H,14H2,1-6H3,(H,35,37,38)/t17-,19+/m0/s1
InChIKeyIOKWXRCNKHDBDH-PKOBYXMFSA-N
MW630.62 g/mol
LogP7.98
Rot. Bonds4

About 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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 58936581) has the molecular formula C32H32BrN3O4Si and a molecular weight of 630.62 g/mol. Its IUPAC name is 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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 CID58936581
Molecular FormulaC32H32BrN3O4Si
Molecular Weight630.62 g/mol
Exact Mass629.13
IUPAC Name7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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[Si](C)(C)C(C)(C)C)C6)c35)C(=O)NC4=O)c2c1
InChIInChI=1S/C32H32BrN3O4Si/c1-32(2,3)41(5,6)40-19-9-8-17(14-19)36-23-12-7-16(33)13-21(23)25-27-26(30(37)35-31(27)38)24-20-15-18(39-4)10-11-22(20)34-28(24)29(25)36/h7-13,15,17,19,34H,14H2,1-6H3,(H,35,37,38)/t17-,19+/m0/s1
InChIKeyIOKWXRCNKHDBDH-PKOBYXMFSA-N
XLogP7.98
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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 58936581) is 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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[Si](C)(C)C(C)(C)C)C6)c35)C(=O)NC4=O)c2c1.
What is the InChIKey of 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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 IOKWXRCNKHDBDH-PKOBYXMFSA-N. The full InChI is InChI=1S/C32H32BrN3O4Si/c1-32(2,3)41(5,6)40-19-9-8-17(14-19)36-23-12-7-16(33)13-21(23)25-27-26(30(37)35-31(27)38)24-20-15-18(39-4)10-11-22(20)34-28(24)29(25)36/h7-13,15,17,19,34H,14H2,1-6H3,(H,35,37,38)/t17-,19+/m0/s1.
What are the key properties of 7-bromo-3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-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-[tert-butyl(dimethyl)silyl]oxycyclopent-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 630.62 g/mol, XLogP of 7.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-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 58936581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).