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

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

N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176806983) has the molecular formula C35H58N4O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

Compound Name	N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
PubChem CID	176806983
Molecular Formula	C35H58N4O4
Molecular Weight	598.87 g/mol
Exact Mass	598.45
IUPAC Name	N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
SMILES	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](NC(=O)CC(=O)NCCCN(C)C)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C35H58N4O4/c1-21-10-13-35(37-20-21)22(2)32-28(43-35)17-27-25-9-8-23-16-24(38-31(42)19-30(41)36-14-7-15-39(5)6)11-12-33(23,3)26(25)18-29(40)34(27,32)4/h21-28,32,37H,7-20H2,1-6H3,(H,36,41)(H,38,42)/t21-,22+,23+,24+,25-,26+,27+,28+,32+,33+,34-,35-/m1/s1
InChIKey	BTCPXPHUHXEUKZ-ORBYQGPMSA-N
XLogP	4.13
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (CID 176806983) is N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](NC(=O)CC(=O)NCCCN(C)C)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The InChIKey is BTCPXPHUHXEUKZ-ORBYQGPMSA-N. The full InChI is InChI=1S/C35H58N4O4/c1-21-10-13-35(37-20-21)22(2)32-28(43-35)17-27-25-9-8-23-16-24(38-31(42)19-30(41)36-14-7-15-39(5)6)11-12-33(23,3)26(25)18-29(40)34(27,32)4/h21-28,32,37H,7-20H2,1-6H3,(H,36,41)(H,38,42)/t21-,22+,23+,24+,25-,26+,27+,28+,32+,33+,34-,35-/m1/s1.

What are the key properties of N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 598.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176806983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).