3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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 176806599) has the molecular formula C39H58N4O4 and a molecular weight of 646.92 g/mol. Its IUPAC name is 3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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	176806599
Molecular Formula	C39H58N4O4
Molecular Weight	646.92 g/mol
Exact Mass	646.45
IUPAC Name	3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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)N6CCN(c7ccncc7)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C39H58N4O4/c1-25-7-14-39(46-24-25)26(2)36-33(47-39)22-32-30-6-5-27-21-28(8-12-37(27,3)31(30)9-13-38(32,36)4)41-34(44)23-35(45)43-19-17-42(18-20-43)29-10-15-40-16-11-29/h10-11,15-16,25-28,30-33,36H,5-9,12-14,17-24H2,1-4H3,(H,41,44)/t25-,26-,27+,28-,30+,31?,32-,33-,36-,37-,38-,39+/m0/s1
InChIKey	NSCLFDBWGHBEIA-CTBVAYIOSA-N
XLogP	6.05
TPSA	84.00 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.92
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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 176806599) is 3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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)N6CCN(c7ccncc7)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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 NSCLFDBWGHBEIA-CTBVAYIOSA-N. The full InChI is InChI=1S/C39H58N4O4/c1-25-7-14-39(46-24-25)26(2)36-33(47-39)22-32-30-6-5-27-21-28(8-12-37(27,3)31(30)9-13-38(32,36)4)41-34(44)23-35(45)43-19-17-42(18-20-43)29-10-15-40-16-11-29/h10-11,15-16,25-28,30-33,36H,5-9,12-14,17-24H2,1-4H3,(H,41,44)/t25-,26-,27+,28-,30+,31?,32-,33-,36-,37-,38-,39+/m0/s1.

What are the key properties of 3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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 646.92 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,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 176806599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).