3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

About 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (PubChem CID 149491286) has the molecular formula C34H55N3O4 and a molecular weight of 569.83 g/mol. Its IUPAC name is 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

Compound Name	3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
PubChem CID	149491286
Molecular Formula	C34H55N3O4
Molecular Weight	569.83 g/mol
Exact Mass	569.42
IUPAC Name	3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
SMILES	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCNCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C34H55N3O4/c1-21-7-12-34(40-20-21)22(2)31-28(41-34)18-27-25-6-5-23-17-24(8-10-32(23,3)26(25)9-11-33(27,31)4)36-29(38)19-30(39)37-15-13-35-14-16-37/h21-28,31,35H,5-20H2,1-4H3,(H,36,38)/t21-,22-,23+,24+,25+,26-,27-,28-,31-,32-,33-,34+/m0/s1
InChIKey	ZFDHIYSMRMTSEJ-LLZPABLDSA-N
XLogP	4.74
TPSA	79.90 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.83
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The IUPAC name of 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (CID 149491286) is 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

What is the SMILES notation for 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The canonical SMILES for 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCNCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The InChIKey is ZFDHIYSMRMTSEJ-LLZPABLDSA-N. The full InChI is InChI=1S/C34H55N3O4/c1-21-7-12-34(40-20-21)22(2)31-28(41-34)18-27-25-6-5-23-17-24(8-10-32(23,3)26(25)9-11-33(27,31)4)36-29(38)19-30(39)37-15-13-35-14-16-37/h21-28,31,35H,5-20H2,1-4H3,(H,36,38)/t21-,22-,23+,24+,25+,26-,27-,28-,31-,32-,33-,34+/m0/s1.

What are the key properties of 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide has a molecular weight of 569.83 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 149491286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).