10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C22H29N5O4 — CID 154563355

IUPAC10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1ccc2c(c1)C(=O)NCCN(Cc1nc(C3CC3)no1)CCCC(=O)NCCO2
InChIInChI=1S/C22H29N5O4/c1-15-4-7-18-17(13-15)22(29)24-8-11-27(10-2-3-19(28)23-9-12-30-18)14-20-25-21(26-31-20)16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyLQMGODMTNVQEEW-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.78
Rot. Bonds3

About 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 154563355) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

Compound Name10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
PubChem CID154563355
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
SMILESCc1ccc2c(c1)C(=O)NCCN(Cc1nc(C3CC3)no1)CCCC(=O)NCCO2
InChIInChI=1S/C22H29N5O4/c1-15-4-7-18-17(13-15)22(29)24-8-11-27(10-2-3-19(28)23-9-12-30-18)14-20-25-21(26-31-20)16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyLQMGODMTNVQEEW-UHFFFAOYSA-N
XLogP1.78
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione with MolForge

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Related Compounds

17-methyl-10-(5-methyl-1,3-oxazole-4-carbonyl)-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 154563633
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56818425
3-cyclopropyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 47022082
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylcyclopentyl)-1,2,4-oxadiazole
CID 65402651
3-cyclopropyl-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 131943740
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(3-methylphenyl)piperidin-4-amine
CID 146121498
3-[(15S)-20-fluoro-10-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carbonyl]-6,14,17-trioxo-2-oxa-5,10,13,16-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-15-yl]propanamide
CID 154567575
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556639
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 36925300
N-tert-butyl-2-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 36617338
16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154566195
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550

Frequently Asked Questions

What is the IUPAC name of 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The IUPAC name of 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 154563355) is 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.
What is the SMILES notation for 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The canonical SMILES for 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1ccc2c(c1)C(=O)NCCN(Cc1nc(C3CC3)no1)CCCC(=O)NCCO2.
What is the InChIKey of 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
The InChIKey is LQMGODMTNVQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15-4-7-18-17(13-15)22(29)24-8-11-27(10-2-3-19(28)23-9-12-30-18)14-20-25-21(26-31-20)16-5-6-16/h4,7,13,16H,2-3,5-6,8-12,14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?
10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 427.51 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-17-methyl-2-oxa-5,10,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 154563355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).