9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate

C50H47N5O7S — CID 67362121

IUPAC9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate
SMILESCOc1ccc(COC(C)(C)c2ccc(-c3nc(COCCNC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C50H47N5O7S/c1-33-13-23-38(24-14-33)63(57,58)54-27-25-44-48(54)52-29-45-47(35-17-19-36(20-18-35)50(2,3)62-30-34-15-21-37(59-4)22-16-34)53-46(55(44)45)32-60-28-26-51-49(56)61-31-43-41-11-7-5-9-39(41)40-10-6-8-12-42(40)43/h5-25,27,29,43H,26,28,30-32H2,1-4H3,(H,51,56)
InChIKeyRILJCZOLDDBFST-UHFFFAOYSA-N
MW862.02 g/mol
LogP9.41
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate (PubChem CID 67362121) has the molecular formula C50H47N5O7S and a molecular weight of 862.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate
PubChem CID67362121
Molecular FormulaC50H47N5O7S
Molecular Weight862.02 g/mol
Exact Mass861.32
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate
SMILESCOc1ccc(COC(C)(C)c2ccc(-c3nc(COCCNC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C50H47N5O7S/c1-33-13-23-38(24-14-33)63(57,58)54-27-25-44-48(54)52-29-45-47(35-17-19-36(20-18-35)50(2,3)62-30-34-15-21-37(59-4)22-16-34)53-46(55(44)45)32-60-28-26-51-49(56)61-31-43-41-11-7-5-9-39(41)40-10-6-8-12-42(40)43/h5-25,27,29,43H,26,28,30-32H2,1-4H3,(H,51,56)
InChIKeyRILJCZOLDDBFST-UHFFFAOYSA-N
XLogP9.41
TPSA135.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.02
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate (CID 67362121) is 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate is COc1ccc(COC(C)(C)c2ccc(-c3nc(COCCNC(=O)OCC4c5ccccc5-c5ccccc54)n4c3cnc3c4ccn3S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate?
The InChIKey is RILJCZOLDDBFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N5O7S/c1-33-13-23-38(24-14-33)63(57,58)54-27-25-44-48(54)52-29-45-47(35-17-19-36(20-18-35)50(2,3)62-30-34-15-21-37(59-4)22-16-34)53-46(55(44)45)32-60-28-26-51-49(56)61-31-43-41-11-7-5-9-39(41)40-10-6-8-12-42(40)43/h5-25,27,29,43H,26,28,30-32H2,1-4H3,(H,51,56).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate has a molecular weight of 862.02 g/mol, XLogP of 9.41, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[10-[4-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 67362121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).