3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

C36H34N6O6 — CID 58098526

IUPAC3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=O)Nc3ccc4c(c3)Cc3cc(NC(=O)NCCCO)ccc3-4)ccc1-2
InChIInChI=1S/C36H34N6O6/c37-21-48-29-6-10-33-25(20-29)16-24-19-28(5-9-32(24)33)42-36(46)47-14-2-12-39-35(45)41-27-4-8-31-23(18-27)15-22-17-26(3-7-30(22)31)40-34(44)38-11-1-13-43/h3-10,17-20,43H,1-2,11-16H2,(H,42,46)(H2,38,40,44)(H2,39,41,45)
InChIKeyAANRPDNDYLQVLH-UHFFFAOYSA-N
MW646.70 g/mol
LogP5.95
Rot. Bonds11

About 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58098526) has the molecular formula C36H34N6O6 and a molecular weight of 646.70 g/mol. Its IUPAC name is 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58098526
Molecular FormulaC36H34N6O6
Molecular Weight646.70 g/mol
Exact Mass646.25
IUPAC Name3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=O)Nc3ccc4c(c3)Cc3cc(NC(=O)NCCCO)ccc3-4)ccc1-2
InChIInChI=1S/C36H34N6O6/c37-21-48-29-6-10-33-25(20-29)16-24-19-28(5-9-32(24)33)42-36(46)47-14-2-12-39-35(45)41-27-4-8-31-23(18-27)15-22-17-26(3-7-30(22)31)40-34(44)38-11-1-13-43/h3-10,17-20,43H,1-2,11-16H2,(H,42,46)(H2,38,40,44)(H2,39,41,45)
InChIKeyAANRPDNDYLQVLH-UHFFFAOYSA-N
XLogP5.95
TPSA173.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58098526) is 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is N#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=O)Nc3ccc4c(c3)Cc3cc(NC(=O)NCCCO)ccc3-4)ccc1-2.
What is the InChIKey of 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is AANRPDNDYLQVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O6/c37-21-48-29-6-10-33-25(20-29)16-24-19-28(5-9-32(24)33)42-36(46)47-14-2-12-39-35(45)41-27-4-8-31-23(18-27)15-22-17-26(3-7-30(22)31)40-34(44)38-11-1-13-43/h3-10,17-20,43H,1-2,11-16H2,(H,42,46)(H2,38,40,44)(H2,39,41,45).
What are the key properties of 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 646.70 g/mol, XLogP of 5.95, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-hydroxypropylcarbamoylamino)-9H-fluoren-2-yl]carbamoylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).