3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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 176806746) has the molecular formula C40H65N3O4 and a molecular weight of 651.98 g/mol. Its IUPAC name is 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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	176806746
Molecular Formula	C40H65N3O4
Molecular Weight	651.98 g/mol
Exact Mass	651.50
IUPAC Name	3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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)N6CCC(N7CCCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C40H65N3O4/c1-26-10-17-40(46-25-26)27(2)37-34(47-40)23-33-31-9-8-28-22-29(11-15-38(28,3)32(31)12-16-39(33,37)4)41-35(44)24-36(45)43-20-13-30(14-21-43)42-18-6-5-7-19-42/h26-34,37H,5-25H2,1-4H3,(H,41,44)/t26-,27-,28+,29-,31+,32-,33-,34-,37-,38-,39-,40+/m0/s1
InChIKey	XZJMAIPXXFFWKZ-PPLSMTEISA-N
XLogP	6.78
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.98
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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 176806746) is 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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)N6CCC(N7CCCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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 XZJMAIPXXFFWKZ-PPLSMTEISA-N. The full InChI is InChI=1S/C40H65N3O4/c1-26-10-17-40(46-25-26)27(2)37-34(47-40)23-33-31-9-8-28-22-29(11-15-38(28,3)32(31)12-16-39(33,37)4)41-35(44)24-36(45)43-20-13-30(14-21-43)42-18-6-5-7-19-42/h26-34,37H,5-25H2,1-4H3,(H,41,44)/t26-,27-,28+,29-,31+,32-,33-,34-,37-,38-,39-,40+/m0/s1.

What are the key properties of 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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 651.98 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,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 176806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).