9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate

C28H25N3O2 — CID 170492982

IUPAC9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
SMILESNc1ncc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C28H25N3O2/c29-27-25-15-6-1-10-20(25)19(17-31-27)9-7-8-16-30-28(32)33-18-26-23-13-4-2-11-21(23)22-12-3-5-14-24(22)26/h1-7,9-15,17,26H,8,16,18H2,(H2,29,31)(H,30,32)
InChIKeyUUQUHUNZTFKFSO-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.76
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate (PubChem CID 170492982) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
PubChem CID170492982
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
SMILESNc1ncc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C28H25N3O2/c29-27-25-15-6-1-10-20(25)19(17-31-27)9-7-8-16-30-28(32)33-18-26-23-13-4-2-11-21(23)22-12-3-5-14-24(22)26/h1-7,9-15,17,26H,8,16,18H2,(H2,29,31)(H,30,32)
InChIKeyUUQUHUNZTFKFSO-UHFFFAOYSA-N
XLogP5.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
9H-fluoren-9-ylmethyl N-[4-(2-phenylphenyl)but-3-enyl]carbamate
CID 170493027
9H-fluoren-9-ylmethyl N-[4-(3-methyl-4-pyridinyl)but-3-enyl]carbamate
CID 170491722
9H-fluoren-9-ylmethyl N-[4-(5-amino-6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492225
9H-fluoren-9-ylmethyl N-[4-(3-formyl-2-pyridinyl)but-3-enyl]carbamate
CID 170492007
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-[2-(dimethoxymethyl)phenyl]but-3-enyl]carbamate
CID 170492785
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170491961
9H-fluoren-9-ylmethyl N-[4-(6-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170492002
9H-fluoren-9-ylmethyl N-[4-(2-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
CID 170493281

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate (CID 170492982) is 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate is Nc1ncc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate?
The InChIKey is UUQUHUNZTFKFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c29-27-25-15-6-1-10-20(25)19(17-31-27)9-7-8-16-30-28(32)33-18-26-23-13-4-2-11-21(23)22-12-3-5-14-24(22)26/h1-7,9-15,17,26H,8,16,18H2,(H2,29,31)(H,30,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170492982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).