3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide

About 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide

3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (PubChem CID 176806708) has the molecular formula C34H54N4O4 and a molecular weight of 582.83 g/mol. Its IUPAC name is 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
PubChem CID	176806708
Molecular Formula	C34H54N4O4
Molecular Weight	582.83 g/mol
Exact Mass	582.41
IUPAC Name	3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
SMILES	C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)N6CCNCC6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C34H54N4O4/c1-20-7-10-34(36-19-20)21(2)31-27(42-34)16-26-24-6-5-22-15-23(37-29(40)18-30(41)38-13-11-35-12-14-38)8-9-32(22,3)25(24)17-28(39)33(26,31)4/h20-27,31,35-36H,5-19H2,1-4H3,(H,37,40)/t20-,21-,22+,23?,24+,25-,26-,27-,31-,32-,33+,34+/m0/s1
InChIKey	HDAWIMHUFCWHNW-CLLCATMRSA-N
XLogP	3.49
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (CID 176806708) is 3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)N6CCNCC6)CC[C@]5(C)[C@H]4CC(=O)[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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

The InChIKey is HDAWIMHUFCWHNW-CLLCATMRSA-N. The full InChI is InChI=1S/C34H54N4O4/c1-20-7-10-34(36-19-20)21(2)31-27(42-34)16-26-24-6-5-22-15-23(37-29(40)18-30(41)38-13-11-35-12-14-38)8-9-32(22,3)25(24)17-28(39)33(26,31)4/h20-27,31,35-36H,5-19H2,1-4H3,(H,37,40)/t20-,21-,22+,23?,24+,25-,26-,27-,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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

3-oxo-3-piperazin-1-yl-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide has a molecular weight of 582.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is sourced from PubChem (CID 176806708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).