tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate

C26H29N3O5 — CID 70136717

IUPACtert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(33)28-12-11-21(30)20-15-27-13-14-29(20)19-10-6-9-18-22(19)24(32)17-8-5-4-7-16(17)23(18)31/h4-10,20,27H,11-15H2,1-3H3,(H,28,33)
InChIKeyCLBWZNRPEPOFGY-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate (PubChem CID 70136717) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate
PubChem CID70136717
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nametert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H29N3O5/c1-26(2,3)34-25(33)28-12-11-21(30)20-15-27-13-14-29(20)19-10-6-9-18-22(19)24(32)17-8-5-4-7-16(17)23(18)31/h4-10,20,27H,11-15H2,1-3H3,(H,28,33)
InChIKeyCLBWZNRPEPOFGY-UHFFFAOYSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2S)-2-amino-3-methylbutanoyl]piperazin-1-yl]anthracene-9,10-dione;2,2,2-trifluoroacetic acid
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tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
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tert-butyl N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate (CID 70136717) is tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)C1CNCCN1c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate?
The InChIKey is CLBWZNRPEPOFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-26(2,3)34-25(33)28-12-11-21(30)20-15-27-13-14-29(20)19-10-6-9-18-22(19)24(32)17-8-5-4-7-16(17)23(18)31/h4-10,20,27H,11-15H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(9,10-dioxoanthracen-1-yl)piperazin-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 70136717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).