9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate

C29H29N3O2 — CID 170461542

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCNCC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O2/c33-29(34-21-28-26-13-3-1-11-24(26)25-12-2-4-14-27(25)28)31-15-6-5-8-22-9-7-10-23(20-22)32-18-16-30-17-19-32/h1-4,7,9-14,20,28,30H,6,15-19,21H2,(H,31,33)
InChIKeyWZIPMZGQEOWMSA-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.38
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate (PubChem CID 170461542) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
PubChem CID170461542
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCNCC2)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O2/c33-29(34-21-28-26-13-3-1-11-24(26)25-12-2-4-14-27(25)28)31-15-6-5-8-22-9-7-10-23(20-22)32-18-16-30-17-19-32/h1-4,7,9-14,20,28,30H,6,15-19,21H2,(H,31,33)
InChIKeyWZIPMZGQEOWMSA-UHFFFAOYSA-N
XLogP4.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ynyl]carbamate
CID 170461709
9H-fluoren-9-ylmethyl N-[4-(3-phenylphenyl)but-3-ynyl]carbamate
CID 170461526
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285
9H-fluoren-9-ylmethyl N-[4-[3-(difluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170460570
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
2-chloro-4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170460996
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-ynyl]carbamate
CID 170460911
9H-fluoren-9-ylmethyl N-[4-(3-azidophenyl)but-3-ynyl]carbamate
CID 170460865
9H-fluoren-9-ylmethyl N-[4-(4-amino-3-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460494

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate (CID 170461542) is 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc(N2CCNCC2)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate?
The InChIKey is WZIPMZGQEOWMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-29(34-21-28-26-13-3-1-11-24(26)25-12-2-4-14-27(25)28)31-15-6-5-8-22-9-7-10-23(20-22)32-18-16-30-17-19-32/h1-4,7,9-14,20,28,30H,6,15-19,21H2,(H,31,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.38, 5 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-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).