(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione

C32H49N5O6 — CID 146116514

IUPAC(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
SMILESCC(C)NCC[C@H]1CN2CC[C@H]1CC(=O)NCCOCCOCC(=O)N(C1CCN(C(=O)c3ccccc3)CC1)CC2=O
InChIInChI=1S/C32H49N5O6/c1-24(2)33-12-8-27-21-36-14-9-26(27)20-29(38)34-13-17-42-18-19-43-23-31(40)37(22-30(36)39)28-10-15-35(16-11-28)32(41)25-6-4-3-5-7-25/h3-7,24,26-28,33H,8-23H2,1-2H3,(H,34,38)/t26-,27-/m0/s1
InChIKeyQNRJUIQWOCEYNB-SVBPBHIXSA-N
MW599.77 g/mol
LogP1.53
Rot. Bonds6

About (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione

(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione (PubChem CID 146116514) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione.

Molecular Properties

Compound Name(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
PubChem CID146116514
Molecular FormulaC32H49N5O6
Molecular Weight599.77 g/mol
Exact Mass599.37
IUPAC Name(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
SMILESCC(C)NCC[C@H]1CN2CC[C@H]1CC(=O)NCCOCCOCC(=O)N(C1CCN(C(=O)c3ccccc3)CC1)CC2=O
InChIInChI=1S/C32H49N5O6/c1-24(2)33-12-8-27-21-36-14-9-26(27)20-29(38)34-13-17-42-18-19-43-23-31(40)37(22-30(36)39)28-10-15-35(16-11-28)32(41)25-6-4-3-5-7-25/h3-7,24,26-28,33H,8-23H2,1-2H3,(H,34,38)/t26-,27-/m0/s1
InChIKeyQNRJUIQWOCEYNB-SVBPBHIXSA-N
XLogP1.53
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione with MolForge

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Related Compounds

(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116515
1-(1-benzoylpiperidin-4-yl)-1,3-diazinan-2-one
CID 134793694
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
4-[1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797710
4-[1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797290
(4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 51565669
3-(4-benzoylpiperazin-1-yl)-1-(oxan-4-yl)piperidin-2-one
CID 75473640
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762
1-benzoyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110200013
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162

Frequently Asked Questions

What is the IUPAC name of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The IUPAC name of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione (CID 146116514) is (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione.
What is the SMILES notation for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The canonical SMILES for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione is CC(C)NCC[C@H]1CN2CC[C@H]1CC(=O)NCCOCCOCC(=O)N(C1CCN(C(=O)c3ccccc3)CC1)CC2=O.
What is the InChIKey of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
The InChIKey is QNRJUIQWOCEYNB-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-24(2)33-12-8-27-21-36-14-9-26(27)20-29(38)34-13-17-42-18-19-43-23-31(40)37(22-30(36)39)28-10-15-35(16-11-28)32(41)25-6-4-3-5-7-25/h3-7,24,26-28,33H,8-23H2,1-2H3,(H,34,38)/t26-,27-/m0/s1.
What are the key properties of (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione?
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione has a molecular weight of 599.77 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione is sourced from PubChem (CID 146116514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).