[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate

C39H40N10O6 — CID 58098535

IUPAC[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
SMILESCN(CCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C39H40N10O6/c1-48(38(53)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(51)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(52)42-16-6-18-49(2)39(54)47-30-9-4-10-33(23-30)55-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,53)(H,47,54)(H2,41,44,51)(H2,42,45,52)
InChIKeyKRHLMVBCIYAPLW-UHFFFAOYSA-N
MW744.81 g/mol
LogP6.44
Rot. Bonds14

About [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate

[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate (PubChem CID 58098535) has the molecular formula C39H40N10O6 and a molecular weight of 744.81 g/mol. Its IUPAC name is [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate.

Molecular Properties

Compound Name[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
PubChem CID58098535
Molecular FormulaC39H40N10O6
Molecular Weight744.81 g/mol
Exact Mass744.31
IUPAC Name[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
SMILESCN(CCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C39H40N10O6/c1-48(38(53)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(51)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(52)42-16-6-18-49(2)39(54)47-30-9-4-10-33(23-30)55-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,53)(H,47,54)(H2,41,44,51)(H2,42,45,52)
InChIKeyKRHLMVBCIYAPLW-UHFFFAOYSA-N
XLogP6.44
TPSA209.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 56.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate with MolForge

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Related Compounds

[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate
CID 58098560
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
[4-[[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]phenyl]methyl cyanate
CID 58098531
3-(9H-fluoren-2-yl)-1-methyl-1-(pyrazin-2-ylmethyl)urea
CID 56792360
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(3-ethoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431448
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
CID 88984504
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60548052

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The IUPAC name of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate (CID 58098535) is [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate.
What is the SMILES notation for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The canonical SMILES for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate is CN(CCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1.
What is the InChIKey of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The InChIKey is KRHLMVBCIYAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O6/c1-48(38(53)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(51)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(52)42-16-6-18-49(2)39(54)47-30-9-4-10-33(23-30)55-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,53)(H,47,54)(H2,41,44,51)(H2,42,45,52).
What are the key properties of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate has a molecular weight of 744.81 g/mol, XLogP of 6.44, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate is sourced from PubChem (CID 58098535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).