5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C26H37N5O2 — CID 110200366

IUPAC5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCC(C)c1noc(C2CCCN(Cc3cn(C(C)C)c4ccccc34)CCC(=O)NCC2)n1
InChIInChI=1S/C26H37N5O2/c1-18(2)25-28-26(33-29-25)20-8-7-14-30(15-12-24(32)27-13-11-20)16-21-17-31(19(3)4)23-10-6-5-9-22(21)23/h5-6,9-10,17-20H,7-8,11-16H2,1-4H3,(H,27,32)
InChIKeyJHMKWBSJIBLDGP-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.00
Rot. Bonds5

About 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200366) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200366
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESCC(C)c1noc(C2CCCN(Cc3cn(C(C)C)c4ccccc34)CCC(=O)NCC2)n1
InChIInChI=1S/C26H37N5O2/c1-18(2)25-28-26(33-29-25)20-8-7-14-30(15-12-24(32)27-13-11-20)16-21-17-31(19(3)4)23-10-6-5-9-22(21)23/h5-6,9-10,17-20H,7-8,11-16H2,1-4H3,(H,27,32)
InChIKeyJHMKWBSJIBLDGP-UHFFFAOYSA-N
XLogP5.00
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200369
5-(cyclopentanecarbonyl)-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200350
5-[(3R)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 99945566
5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200546
4-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200526
5-[1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131892778
2-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674563
3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundec-1-yl]methyl]benzonitrile
CID 110200529
6-[(1-propan-2-ylindol-3-yl)methyl]-2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135963376
2-methoxy-6-propan-2-yl-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131925092
5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134707810
(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659795

Frequently Asked Questions

What is the IUPAC name of 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200366) is 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is CC(C)c1noc(C2CCCN(Cc3cn(C(C)C)c4ccccc34)CCC(=O)NCC2)n1.
What is the InChIKey of 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is JHMKWBSJIBLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-18(2)25-28-26(33-29-25)20-8-7-14-30(15-12-24(32)27-13-11-20)16-21-17-31(19(3)4)23-10-6-5-9-22(21)23/h5-6,9-10,17-20H,7-8,11-16H2,1-4H3,(H,27,32).
What are the key properties of 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 451.62 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-propan-2-ylindol-3-yl)methyl]-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).